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Morolic Acid

PubChem CID: 489944

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Compound Synonyms Morolic acid, 559-68-2, (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid, CHEMBL463665, Olean-18-en-28-oic acid,3-hydroxy-,(3b)-, Morolate, SCHEMBL3678795, DTXSID001317975, HY-N8379, 3.beta.-Hydroxy-3-deoxymoronic acid, BDBM50391854, AKOS040762070, DA-65614, CS-0143773, (4aS,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-octadecahydro-2H-picene-4a-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)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C=O)O))))))))))C)))))C
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 885.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P18031, P24666, P10586
Iupac Name (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT178, NPT1196, NPT1870
Xlogp 7.7
Gsk 4 400 Rule False
Molecular Formula C30H48O3
Scaffold Graph Node Bond Level C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12
Prediction Swissadme 0.0
Inchi Key RGZSSKBTFGNUCG-VNTGHVHSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -4.944
Rotatable Bond Count 1.0
Logd 5.501
Synonyms morolic acid
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name Morolic 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 -7.475508200000002
Inchi InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1
Smiles C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)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