Cathenamine
PubChem CID: 443361
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| Compound Synonyms | Cathenamine, 63661-74-5, methyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylate, (-)-cathenamine, 20,21-didehydroajmalicine, CHEBI:3472, SCHEMBL23675909, DTXSID60332076, Q27106097, 16,17,20,21-tetradehydro-19alpha-methyl-18-oxayohimban-16-carboxylic acid methyl ester, methyl 19alpha-methyl-16,17,20,21-tetradehydro-18-oxayohimban-16-carboxylate |
|---|---|
| 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 | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type, Yohimbine-like alkaloids |
| Deep Smiles | COC=O)C=CO[C@H]C=CN[C@@H]C[C@H]%106))c[nH]ccc5CC9)))cccc6))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3C=C2CO1 |
| Inchi Key | BXTHVTLKWJZGAA-ODYMNIRHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 20,21-didehydroajmalicine, cathenamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C=C(C)C, COC(=O)C(C)=COC, c[nH]c |
| Compound Name | Cathenamine |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 |
| Smiles | C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 |
| 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