3D structure for KOSN-1724 (DB13078)

71587784
  -OEChem-10051722583D

73 74  0     1  0  0  0  0  0999 V2000
    1.4897   -3.2158    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.0424   -2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.4754    0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.2640   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.0922    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4877    0.3829   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944    0.8135   -0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -2.4924   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -0.5583    0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6607   -2.8788    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5385   -1.1077    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    0.5804   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1361    1.7897   -0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3694   -2.5156   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -3.5568    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -1.9209   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -0.1287    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.9331   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    1.4666   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.0576    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    1.9788   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.5338    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4149    3.0447    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.9736    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    2.5090    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.0665    1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.5299   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    2.5357    2.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.1168   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.0404    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -0.0409    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -1.0219    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631   -0.7106   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0979   -1.3005   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -1.3920   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -3.8254   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    0.9836   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.1490    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -3.4372   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -3.4615    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -3.4737    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -1.6710   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -2.4763   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -4.5701    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -2.5440   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -1.2739   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    0.7377    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    0.1326    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.9406    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.6488   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    3.2258   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    3.8215   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.7469   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -2.4346    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.5932   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.6183   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.0862    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    3.6247    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    3.7757   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.6175    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895    2.3820   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.7319    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    3.5647    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.9467    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    2.1261    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.1903   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    0.6344   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    0.9829   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.3886    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882   -1.8372    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8739   -0.5725   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2544   -1.6210   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2252   -2.1733    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 54  1  0  0  0  0
  2 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13078

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAYGOFBXDFAXBW-CYEKYUJNSA-N/SDF?record_type=3d

> <SMILES>
C[C@H]1\C=C/C\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=NOC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1

> <INCHI_KEY>
JAYGOFBXDFAXBW-CYEKYUJNSA-N

> <FORMULA>
C27H39NO6

> <MOLECULAR_WEIGHT>
473.61

> <EXACT_MASS>
473.27773798

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.704271931457136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.516636827666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.690584247576275

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.063017177325577

> <JCHEM_PKA_STRONGEST_BASIC>
0.8011782587084691

> <JCHEM_POLAR_SURFACE_AREA>
109.86000000000001

> <JCHEM_REFRACTIVITY>
134.1023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for KOSN-1724 (DB13078)

Structure for KOSN-1724 (DB13078)