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(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

PubChem CID: 397486

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Compound Synonyms Faradiol, 20554-95-4, NSC705534, CHEMBL1977035, FS-8070, NSC-705534, (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol, NCI60_037645, Taraxast-20-ene-3.beta.,16.beta.-diol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles CC=CC[C@][C@@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 814.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.5
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Inchi Key BNHIQKVOPNHQKO-ZPWDLUOLSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 0.0
Synonyms faradiol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1
Smiles C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788185042053
  • 2. Outgoing r'ship FOUND_IN to/from Grewia Tenax (Plant) Rel Props:Reference:ISBN:9770972795006
  • 3. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19781615
  • 4. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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