Sitsirikine
PubChem CID: 3050539
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| Compound Synonyms | Sitsirikine, 16R-sitsirikine, 1245-00-7, methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate, (16R)-18,19-Didehydro-17-hydroxycorynan-16-carboxylic acid methyl ester, sitsirikin, HY-N1236, AKOS040758596, FS-7824, DA-67614, CS-0016637 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10[C@@H]C=O)OC)))CO))))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 |
| Inchi Key | JGKCGXVOATXMRM-UHEFJODHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | sitsirikine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | Sitsirikine |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1 |
| Smiles | COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075