Vinervine
PubChem CID: 6875257
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| Compound Synonyms | Vinervine, (-)-Vinervine, 12-Hydroxyakuammicine, QJ6XQD4UFS, UNII-QJ6XQD4UFS, 1963-86-6, Curan-17-oic acid, 2,16,19,20-tetradehydro-12-hydroxy-, methyl ester, (19E)-, methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate, (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,9-tetraene-10-carboxylic acid, (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid, methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2(7),3,5,9-tetraene-10-carboxylate, CHEBI:70500, DTXSID301140692, Q27138834 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C(CC1CC23)CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H]C[C@H]9/C=CC))/CN6CC9)))))))))cccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C(CC1CC23)NC1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAJVFJABOWWACZ-GGGKWMOSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Logs | -2.932 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.349 |
| Synonyms | vinervine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, cNC(C)=C(C)C(=O)OC, cO |
| Compound Name | Vinervine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| 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 |
| Esol | -3.2563234000000003 |
| Inchi | InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC |
| Nring | 5.0 |
| 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 Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150