3D structure for (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL (DB08224)

4369567
  -OEChem-10051721163D

48 50  0     1  0  0  0  0  0999 V2000
   -1.9564    2.0830   -1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.8616    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439   -0.5908   -1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    2.6510    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -0.6536   -0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4490    0.1701    0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -2.1825    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0940   -0.2327    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.7009    0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7789   -0.2843   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.9919   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    2.4462    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.5670   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.5569    0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7310    2.0407   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.6944   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    0.5711   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.7105    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -1.2828   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.7718    0.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9742    0.5416    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.4531    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.4582   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.0490    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.7157   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    0.8362    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.3651    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    2.0316    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -2.0724   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.7967   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    3.5296    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    2.2358    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.6120   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.7333    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    2.5783   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    2.3460    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -2.0544   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    0.2118   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -2.1871    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -3.7767    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.6161    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -1.1354   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -2.3635   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -1.5241    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    3.0454   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.0729    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    0.3618    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.1079   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 48  1  0  0  0  0
  4 22  2  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 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  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
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1

> <INCHI_KEY>
WWSNTLOVYSRDEL-TVKPWXLESA-N

> <FORMULA>
C18H26O4

> <MOLECULAR_WEIGHT>
306.3966

> <EXACT_MASS>
306.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.167086942092065e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95553940142197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4859516173333325

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.46052808398042

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911121

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8477647559053647

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
85.6799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 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 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL (DB08224)

Structure for (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL (DB08224)