Venalstonidine
PubChem CID: 176438
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| Compound Synonyms | 26619-93-2, Venalstonidine, (-)-Venalstonidine, 6,7-Epoxykopsinine, DTXSID90949454, Methyl 6,7-epoxyaspidofractinine-21-carboxylate, 4H,11aH-1b,3a-Ethano-12H-oxireno(6,7)indolizino(8,1-cd)carbazole-3-carboxylic acid, 1a,2,3,9,10,12a-hexahydro-, methyl ester, (1aR,1bS,3R,3aR,8bR,11aR,12aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC13CCC4(CC1)C1CC1CC1CCC23C14 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@H]C[C@@]CC[C@@]6NccC5[C@H]9NCC5))C[C@H][C@@H]%13O3)))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aspidofractine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC13CCC4(CC1)C1OC1CN1CCC23C14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,2R,4S,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC13CCC4(CC1)C1OC1CN1CCC23C14 |
| Inchi Key | PKVIZXKEMISSGB-JDGDXTPDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | venalstonidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, C[C@@H]1O[C@@H]1C, cNC |
| Compound Name | Venalstonidine |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/c1-25-17(24)13-10-19-6-7-21(13)20(12-4-2-3-5-14(12)22-21)8-9-23(18(19)20)11-15-16(19)26-15/h2-5,13,15-16,18,22H,6-11H2,1H3/t13-,15-,16-,18-,19+,20?,21+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@@]23CC[C@]14C5([C@H]2N(CC5)C[C@H]6[C@@H]3O6)C7=CC=CC=C7N4 |
| 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 Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053