Isovallesiachotamine
PubChem CID: 6442678
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| Compound Synonyms | Isovallesiachotamine, 34384-71-9, 17-Isovallesiachotamine, methyl (2S,12bS)-2-[(Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate, methyl (2S,12bS)-2-((Z)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo(2,3-a)quinolizine-3-carboxylate, CHEMBL449796, BDBM50608904, AKOS040735039, FS-7867, 18,19-Seco-15beta-yohimban-19-oic acid, 16,17,20,21-tetradehydro-16-formyl-, methyl ester, (Z)-, 18,19-Seco-15beta-yohimban-19-oic acid, 16,17,20,21-tetradehydro-16-formyl-, methyl ester, (Z)- |
|---|---|
| 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 | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CNCCcc[C@@H]6C[C@H]%10/C=C/C))/C=O))))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,12bS)-2-[(Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C1=CN2CCc3c([nH]c4ccccc34)C2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTVLUSJWJRSPSM-AHHXMMTISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.944 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.214 |
| Synonyms | isovallesiachotamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C=O, COC(=O)C(C)=CN(C)C, c[nH]c |
| Compound Name | Isovallesiachotamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.699445446153846 |
| Inchi | InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m0/s1 |
| Smiles | C/C=C(\C=O)/[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 |
| 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:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22816294