Solacapine
PubChem CID: 442983
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| Compound Synonyms | Solacapine, 63785-22-8, DTXSID00332030, (2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol, C10818, (2R,3S,5R)-2-((1S)-1-((3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-5-methyl-piperidin-3-ol, (2R,3S,5R)-2-((1S)-1-((3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-5-methylpiperidin-3-ol, (2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-piperidin-3-ol, CHEBI:9184, SCHEMBL3124623, DTXCID50283124, Q27108303 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@H]NC[C@@H]C[C@@H]6O)))C)))))C)))O))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H48N2O2 |
| Scaffold Graph Node Bond Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Inchi Key | SSDNUGHQUZHHEE-YGUMODFPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | solacapine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CNC, CO |
| Compound Name | Solacapine |
| Exact Mass | 432.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.372 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Giganteum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:ISBN:9788185042114