Roxburghiadiol A
PubChem CID: 175940
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| Compound Synonyms | Roxburghiadiol A, Roxburghiadiol B, 103629-94-3, 4-Bisnormethyl-24-methylenecycloarta-3,6-diol, (1S,3R,6S,8S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol, 9,19-Cycloergost-24(28)-ene-3,6-diol, 14-methyl-, (3beta,5alpha,6alpha)-, (1S,3R,6S,8S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-((2R)-6-methyl-5-methylideneheptan-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-6,9-diol, DTXSID00908532, 14-Methyl-9,19-cycloergost-24(28)-ene-3,6-diol, 103629-93-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cholestane steroids, Cycloartane triterpenoids, Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@@][C@H]C6)[C@@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | FLFAKBJFVNSCHC-HFOFPBCXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | roxburghiadiol a, roxburghiadiol b |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Roxburghiadiol A |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)22-10-11-27(6)25-16-24(31)23-15-21(30)9-12-28(23)17-29(25,28)14-13-26(22,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids, Triterpenoids |
- 1. Outgoing r'ship
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