Veramiline
PubChem CID: 15559023
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | veramiline, (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-((1S)-1-((2S,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEMBL463130, 17463-47-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Cholestane steroids, Steroidal alkaloids |
| Deep Smiles | C[C@H]CC[C@H]NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1 |
| Inchi Key | SWTXHUUBYZNDAJ-BXTYSGRPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (20s)(25s)-22,26-imino-cholesta-5,22(n)-dien-3 beta-ol (verazine,3) |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CNC, CO |
| Compound Name | Veramiline |
| Exact Mass | 399.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 399.7 |
| 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/C27H45NO/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/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Reference:ISBN:9788171360536