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(2s,4As,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid

PubChem CID: 159970

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Compound Synonyms Bryonolic acid, 20-epi-Bryonolic acid, 24480-45-3, (2s,4as,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid, J7YR6A878I, (2S-(2alpha,4aalpha,6aalpha,8abeta,10alpha,12aalpha,14abeta,14balpha))-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-Eicosahydro-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-2-picenecarboxylic acid, BIO-ACTIVE BA, 3beta-Hydroxy-D-C-friedoolean-8-en-29-oic acid, UNII-J7YR6A878I, SCHEMBL1404433, CHEBI:65846, DTXSID301021375, HY-N2965, AKOS032948610, (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid, DA-51440, CS-0023599, NS00120397, E88943, D:C-Friedoolean-8-en-29-oic acid, 3beta-hydroxy-, Q27134339, D:C-Friedoolean-8-en-29-oic acid, 3-hydroxy-, (3beta,20beta)-, D:C-FRIEDOOLEAN-8-EN-29-OIC ACID, 3-HYDROXY-, (3.BETA.,20.BETA.)-, (2S-(2.ALPHA.,4A.ALPHA.,6A.ALPHA.,8A.BETA.,10.ALPHA.,12A.ALPHA.,14A.BETA.,14B.ALPHA.))-1,2,3,4,4A,5,6,6A,7,8,8A,9,10,11,12,12A,13,14,14A,14B-EICOSAHYDRO-10-HYDROXY-2,4A,6A,9,9,12A,14A-HEPTAMETHYL-2-PICENECARBOXYLIC ACID, 2-PICENECARBOXYLIC ACID, 1,2,3,4,4A,5,6,6A,7,8,8A,9,10,11,12,12A,13,14,14A,14B-EICOSAHYDRO-10-HYDROXY-2,4A,6A,9,9,12A,14A-HEPTAMETHYL-, (2S,4AS,6AS,8AR,10S,12AS,14AS,14BR)-, 26-NOROLEAN-8-EN-29-OIC ACID, 3-HYDROXY-13-METHYL-, (3.BETA.,13.ALPHA.,14.BETA.,20.BETA.)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Multiflorane triterpenoids
Deep Smiles O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))C)))))))))C
Heavy Atom Count 33.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 902.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 7.2
Gsk 4 400 Rule False
Molecular Formula C30H48O3
Scaffold Graph Node Bond Level C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3
Prediction Swissadme 0.0
Inchi Key BHVJSLPLFOAMEV-UHIFYLTQSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -3.041
Rotatable Bond Count 1.0
Logd 4.605
Synonyms bryonolic acid, bryonolic acid (3 beta-hydroxy-d_c-friedoolean-8-en-29-oic acid)
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC(C)=C(C)C, CO
Compound Name (2s,4As,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 456.36
Formal Charge 0.0
Monoisotopic Mass 456.36
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 456.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.0047586
Inchi InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
Smiles C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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