Isositskiakine isomer K060
PubChem CID: 5377267
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| Compound Synonyms | Isositskiakine isomer K060, methyl 2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate, 6519-27-3, 17, 19,20-didehydro-17-hydroxy-, methyl ester, 17, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-, Corynan-17-oic acid,20-didehydro-16-(hydroxymethyl)-, methyl ester, NSC-338932, Corynan-16-carboxylic acid,20-didehydro-17-hydroxy-, methyl ester, (16R,19E)-, (16s,19Z)-Isositsirikine, RGXKJLTVROJBKZ-QLKAYGNNSA-N, NSC282700, NSC338932, NSC-282700 |
|---|---|
| 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 | CC1CCC2C(CCC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCCCNC/C/6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))CO |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CCC2C3NC4CCCCC4C3CCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 |
| Inchi Key | RGXKJLTVROJBKZ-QLKAYGNNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isositsirikine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | Isositskiakine isomer K060 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+ |
| Smiles | C/C=C/1\CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| 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 Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114