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Stigmasterol glucoside

PubChem CID: 6602508

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Compound Synonyms Stigmasterol glucoside, 19716-26-8, stigmasterol 3-O-beta-D-glucoside, Poriferasterol monoglucoside, CHEMBL447335, CHEBI:68383, (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, stigmasteryl 3-beta-D-glucoside, DTXSID601289039, HY-N1200, BDBM50357395, 3-O-beta-D-glucopyranosylstigmasterol, AKOS037515192, MS44387, stigmasterol 3-O-beta-D-glucopyranoside, Stigmasteryl-3-O-beta-D-glucopyranoside, DA-58115, MS-30354, Stigmasterol 3-O-I(2)-D-glucopyranoside, stigma-5,22-dien-3-beta-D-glucopyranoside, CS-0016492, Stigmasta-5,22-dien-3-O-.beta.-D-glucopyranoside, Q27136880, (3beta,22E)-stigmasta-5,22-dien-3-yl beta-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C
Heavy Atom Count 41.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Uniprot Id P47199, P51452, P35236
Iupac Name (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Class Steroids and steroid derivatives
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT1211, NPT2570
Xlogp 7.0
Superclass Lipids and lipid-like molecules
Subclass Stigmastanes and derivatives
Gsk 4 400 Rule False
Molecular Formula C35H58O6
Scaffold Graph Node Bond Level C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key VWDLOXMZIGUBKM-AUGXRQBFSA-N
Silicos It Class Soluble
Fcsp3 0.8857142857142857
Logs -5.296
Rotatable Bond Count 8.0
State Solid
Logd 5.323
Synonyms Stigmasteryl 3-beta-D-glucoside, Stigmasteryl 3-b-D-glucoside, Stigmasteryl 3-β-D-glucoside, Stigmasterol 3-O-b-D-glucoside, Stigmasterol 3-O-β-D-glucoside, Stigmasterol-beta-D-glucoside, Stigmasterol glucoside, Stigmasterol 3-beta-D-glucoside, Stigmasterol 3-b-D-glucoside, Stigmasterol 3-β-D-glucoside, (3beta,22E)-Stigmasta-5,22-dien-3-yl beta-D-glucopyranoside, (3β,22E)-Stigmasta-5,22-dien-3-yl β-D-glucopyranoside, 3-O-beta-D-Glucopyranosyl-beta-stigmasterol, 3-O-β-D-Glucopyranosyl-β-stigmasterol, 3-O-beta-D-Glucopyranosylstigmasterol, 3-O-β-D-Glucopyranosylstigmasterol, Stigma-5,22-dien-3-beta-D-glucopyranoside, Stigma-5,22-dien-3-β-D-glucopyranoside, Stigmasta-5,22-diene-3-O-beta-D-glucopyranoside, Stigmasta-5,22-diene-3-O-β-D-glucopyranoside, Stigmasterol 3-O-glucoside, Stigmasterol 3-O-beta-D-glucoside, Stigmasterol 3-beta-D-glucopyranoside, Stigmasterol 3-β-D-glucopyranoside, Stigmasterol O-glucoside, Stigmasterol beta-D-glucopyranoside, Stigmasterol β-D-glucopyranoside, Stigmasterol beta-D-glucoside, Stigmasterol β-D-glucoside, Stigmasterol beta-glucopyranoside, Stigmasterol β-glucopyranoside, Stigmasteryl D-glucoside, Stigmasteryl beta-D-glucopyranoside, Stigmasteryl β-D-glucopyranoside, Stigmasteryl beta-glucoside, Stigmasteryl β-glucoside, delta5-Stigmasterol 3-O-beta-D-glucopyranoside, Δ5-Stigmasterol 3-O-β-D-glucopyranoside, beta-Stigmasteryl 3-O-beta-D-glucopyranoside, β-Stigmasteryl 3-O-β-D-glucopyranoside, stigmasterol glucoside
Esol Class Poorly soluble
Functional Groups C/C=C/C, CC=C(C)C, CO, CO[C@@H](C)OC
Compound Name Stigmasterol glucoside
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 574.423
Formal Charge 0.0
Monoisotopic Mass 574.423
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 574.8
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -7.2608266000000015
Inchi InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Smiles CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Stigmastanes and derivatives
Np Classifier Superclass Steroids

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