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Triptotriterpenic acid A

PubChem CID: 21594203

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Compound Synonyms Triptotriterpenic acid A, Maytenfolic acid, 84108-17-8, 3beta,22alpha-dihydroxyolean-12-en-29-oic acid, CHEMBL458310, (2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid, 3,22-Dihydroxyolean-12-en-29-oic acid, (3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid, CHEBI:132370, DTXSID301316671, HY-N1118, BDBM50242240, AKOS032962355, FT65642, DA-58751, CS-0016406
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@H]C[C@]C)C[C@@H][C@@]6C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))C=O)O
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 923.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P07943
Iupac Name (2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.1
Gsk 4 400 Rule False
Molecular Formula C30H48O4
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key JTBGJQZJEYVBJZ-YLXTXNMFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -3.96
Rotatable Bond Count 1.0
Logd 4.553
Synonyms abrusgenic acid, abrusgenic-acid
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name Triptotriterpenic acid A
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.573002000000002
Inchi InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)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