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Papyriogenin C

PubChem CID: 3081568

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Compound Synonyms Papyriogenin C, 72933-75-6, (4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid, Oleana-11,13(18)-dien-28-oic acid, 3-hydroxy-21-oxo-, (3alpha)-, DTXSID10993712, 3-Hydroxy-21-oxooleana-11,13(18)-dien-28-oic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=CC=CCCC)C)C=O)C[C@@]6CC[C@@]%14%10C))))C=O)O))))))))))))C)))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.5
Gsk 4 400 Rule False
Molecular Formula C30H44O4
Scaffold Graph Node Bond Level O=C1CCC2=C3C=CC4C5CCCCC5CCC4C3CCC2C1
Prediction Swissadme 0.0
Inchi Key AWCDPINIVCMMLX-NINJPWCBSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8
Logs -4.678
Rotatable Bond Count 1.0
Logd 4.133
Synonyms papyriogenin c
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC(C)=C(C)C=CC, CC(C)=O, CO
Compound Name Papyriogenin C
Prediction Hob Swissadme 0.0
Exact Mass 468.324
Formal Charge 0.0
Monoisotopic Mass 468.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 468.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.020554000000002
Inchi InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,27-,28+,29+,30+/m0/s1
Smiles C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids