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Glochidonol

PubChem CID: 14167335

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Compound Synonyms glochidonol, 23963-54-4, (1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aR,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one, SCHEMBL3740114, CHEBI:67597, HY-N3952, AKOS032948716, FG42664, FS-9639, Lup-20(29)-en-3-one, 1-hydroxy-, DA-53581, CS-0024506, Q27136067
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
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)[C@H]O)CC=O)C6C)C)))))))))))))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 842.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aR,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.6
Gsk 4 400 Rule False
Molecular Formula C30H48O2
Scaffold Graph Node Bond Level O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Prediction Swissadme 0.0
Inchi Key POKGESLRCWHPFR-GEWRCSBCSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -5.406
Rotatable Bond Count 1.0
Logd 5.493
Synonyms glochidonol, glochidonol[1-hydroxylup-20(29)-en-3-one]
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC(C)=O, CO
Compound Name Glochidonol
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
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 -7.911814400000002
Inchi InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)C
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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