Dihydroxystigmasterol
PubChem CID: 129726655
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| Compound Synonyms | dihydroxystigmasterol |
|---|---|
| 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, Ergostane steroids, 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)CO)O)C[C@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,3-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O3 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | BULFROTWHBIMEN-GULPECOTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dihydroxystigmasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC(C)(O)O, CC=C(C)C, CO |
| Compound Name | Dihydroxystigmasterol |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-29(31,32)28(21,6)26(23)14-15-27(24,25)5/h8-10,18-20,22-26,30-32H,7,11-17H2,1-6H3/b9-8+/t19-,20+,22+,23+,24-,25+,26+,27-,28+/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(C(C[C@H](C4)O)(O)O)C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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