Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-
PubChem CID: 439666
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C[C@H]C[C@@H]NCC6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))C=O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CCC2C3NC4CCCCC4C3CCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-oxopropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 |
| Inchi Key | AUOFTPXWUVYOOQ-VBIIVCKISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | geissoschizine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O, CN(C)C, COC(C)=O, c[nH]c |
| Compound Name | Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)- |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/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/h3-7,12,16-17,19,22H,8-11H2,1-2H3/t16-,17?,19-/m0/s1 |
| Smiles | CC=C1CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042145