3D structure for 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione (DB08542)

440483
  -OEChem-10051721223D

47 49  0     1  0  0  0  0  0999 V2000
   -4.8233   -1.7664    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    2.9598    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -2.1551    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -2.5610   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.3547   -0.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4589   -0.1607   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2600    0.8032   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7734   -1.7727   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.0316    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.5250    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -2.5709    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    2.2972    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    2.0809   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -0.0114   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.5993   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.4292    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.2064    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    1.2946    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.0889    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    1.0839    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -1.2996    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    2.6934    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.2131    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -0.3730    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.9266   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.1794   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -1.8258   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.8159    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    1.2095    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.9566    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -3.3786   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    3.0710    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    2.6871   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -0.8816   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957    0.0794   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.8720   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    1.4538   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.2735   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.4122    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2780    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.9186    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    3.4221    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.9364   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    2.8490    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.3707   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.8903   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.1881   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(O)C(O)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

> <INCHI_KEY>
YUHVBHDSVLKFNI-NJSLBKSFSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.3915

> <EXACT_MASS>
316.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036585325061300874

> <JCHEM_AVERAGE_POLARIZABILITY>
34.683017570352064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.148057305333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.926163809392603

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.435304380059643

> <JCHEM_PKA_STRONGEST_BASIC>
-6.250619568402097

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
88.1862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione (DB08542)

Structure for 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione (DB08542)