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Epibetulinic Acid

PubChem CID: 485711

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Compound Synonyms Epibetulinic acid, 38736-77-5, 3-epi-betulinic acid, (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid, (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid, 3-epi-betulinicacid, CHEMBL519059, SCHEMBL1049971, HY-N0223, AKOS015903048, FE145232, MS-28333, CS-0008261, 3-Hydroxylup-20(29)-en-28-oic acid,(3.alpha.), (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid, (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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)CCC1C2CCC2C3CCCC3CCC21
Np Classifier Class Lupane triterpenoids
Deep Smiles CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C=O)O
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 861.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.2
Gsk 4 400 Rule False
Molecular Formula C30H48O3
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Prediction Swissadme 0.0
Inchi Key QGJZLNKBHJESQX-ULZDWRHHSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -4.669
Rotatable Bond Count 2.0
Logd 5.217
Synonyms 3-epi-betulinic acid, epibetulinic acid
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC(=O)O, CO
Compound Name Epibetulinic 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 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.7119082000000025
Inchi InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)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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