Globosterol
PubChem CID: 53477610
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| Compound Synonyms | globosterol, CHEBI:62874, 25xi-methyl-22-homo-5alpha-cholest-7,22-diene-3beta,6beta,9alpha-triol, (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,6xi)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,10,11,12,13,14,15,16,17-tetradecahydro-5H-cyclopenta[a]phenanthrene-3,5,6-triol, (3S,5R,6R,9S,10R,13R,14R,17R)-17-((2R,3E,6xi)-6,7-dimethyloct-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,10,11,12,13,14,15,16,17-tetradecahydro-5H-cyclopenta(a)phenanthrene-3,5,6-triol, (3S,5R,6R,9S,10R,13R,14R,17R)-17-((E,2R)-6,7-dimethyloct-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-3,5,6-triol, (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol, Q27104902 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | O[C@H]CC[C@][C@@]C6)O)[C@H]O)C=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/CCCC)C))C)))))C))))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | XXKFPKYBBLWNQF-HAUSFFGLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 25xi-methyl-22-homo-5alpha-cholest-722-diene-3beta6beta9alpha-triol, globosterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC(C)=CC, CO |
| Compound Name | Globosterol |
| Exact Mass | 444.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@H](/C=C/CC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19427327