Deacetoxyvindoline
PubChem CID: 439783
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| Compound Synonyms | Deacetoxyvindoline, Desacetoxyvindoline, CHEBI:16957, methyl (1R,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate, methyl (1R,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,13-tetraene-10-carboxylate, DTXSID901032203, methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate, C02673, 16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine, Q19903943, 105119-60-6, Methyl 3b-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2b,5a,12b,19a-aspidospermidine-3a-carboxylate, Methyl 3b-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2b,5a,12b,19a-aspidospermidine-3a-carboxylic acid, Methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylic acid, Methyl 3I2-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2I2,5I+-,12I2,19I+--aspidospermidine-3I+--carboxylate, Methyl 3I2-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2I2,5I+-,12I2,19I+--aspidospermidine-3I+--carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccccc6)NC)[C@@H][C@]5CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H30N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | WNKDGPXNFMMOEJ-RNJSZURPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 16-methoxy-2,3-dihydro-3-hydroxy-n-methyltabersonine, deacetoxyvindoline, desacetoxyvindoline |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC |
| Compound Name | Deacetoxyvindoline |
| Exact Mass | 398.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1 |
| Smiles | CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O |
| 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