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(2R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid

PubChem CID: 101286241

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Compound Synonyms CHEMBL3926423
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 C1CC2CCC34CC35CCCCC5CCC4C2C1
Np Classifier Class Cycloartane triterpenoids
Deep Smiles C=C[C@H]C=O)O))C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C
Heavy Atom Count 34.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CC2CCC34CC35CCCCC5CCC4C2C1
Classyfire Subclass Cycloartanols and derivatives
Isotope Atom Count 0.0
Molecular Complexity 876.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.2
Gsk 4 400 Rule False
Molecular Formula C31H50O3
Scaffold Graph Node Bond Level C1CC2CCC34CC35CCCCC5CCC4C2C1
Prediction Swissadme 0.0
Inchi Key FCQSIIVNJCMJLB-SRBJWBKWSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9032258064516128
Logs -4.402
Rotatable Bond Count 6.0
Logd 5.017
Synonyms ambolic acid, ambolic-acid
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC(=O)O, CO
Compound Name (2R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 470.376
Formal Charge 0.0
Monoisotopic Mass 470.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 470.7
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 -8.164875600000002
Inchi InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
Smiles C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids