(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 10572798
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| Compound Synonyms | CHEMBL514438 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(CC4CCCCC4)CCC23)C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C[C@H]CCC=NC6))[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(CC4CCCCN4)CCC23)C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H41NO |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C(CCC4C(CC5=NCCCC5)CCC43)C2CC1 |
| Inchi Key | LGMIOFBBNYCMNF-FWCABEFESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 20-epi-3-dehydroxy-3-oxo-5,6-dihydro-4,5-dehydroverazine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CN=C(C)C |
| Compound Name | (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 395.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 395.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
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