methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID: 3000320
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| Compound Synonyms | methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, SCHEMBL3084853, Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-, AKOS037515116, FS-8022, (16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl ester, methyl (Z)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CO/C=C/[C@H]C[C@@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZUGIFAYWNNSAO-CPHCKLLXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.58 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.597 |
| Synonyms | corynantheine |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CN(C)C, CO/C=C(/C)C(=O)OC, c[nH]c |
| Compound Name | methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| 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 |
| Esol | -4.032124866666668 |
| Inchi | InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m0/s1 |
| Smiles | CO/C=C(/[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\C(=O)OC |
| Nring | 4.0 |
| 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 Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all