Deacetylvindoline
PubChem CID: 260534
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| Compound Synonyms | Deacetylvindoline, Desacetyl Vindoline, 3633-92-9, 4-Desacetylvindoline, 24ETH7DXT4, NSC-91993, UNII-24ETH7DXT4, Vindoline, deacetyl-, 17-O-Deacetylvindoline, methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-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, Desacetylvindoline, Aspidospermidine-3-carboxylic acid, 6,7-didehydro-3,4-dihydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-, Aspidospermidine-3-carboxylic acid, 6,7-didehydro-3,4-dihydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-, deacetyl vindoline, (2ss,3ss,4ss,5a,12R,19a)-6,7-Didehydro-3,4-dihydroxy-16-methoxy-1-methyl-aspidospermidine-3-carboxylic Acid Methyl Ester, 4-Desacetylvindoline, Deacetylvindoline, NSC 91993, , CHEMBL4081511, SCHEMBL26693259, CHEBI:18362, ZDKMPOJNYNVYLA-PEGGBQQISA-N, DTXSID401032208, methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate, NSC91993, NSC814276, NSC-814276, NS00094419, C01091, Q19903931, ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 6,7-DIDEHYDRO-3,4-DIHYDROXY-16-METHOXY-1-METHYL-, METHYL ESTER, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12.BETA.,19.ALPHA.)-, ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 6,7-DIDEHYDRO-3,4-DIHYDROXY-16-METHOXY-1-METHYL-, METHYL ESTER, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12R,19.ALPHA.)-, methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| 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@H][C@]9O)C=O)OC))))O))CC))C=CC6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-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 | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30N2O5 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | ZDKMPOJNYNVYLA-PEGGBQQISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | deacetylvindoline, desacetylvindoline |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC |
| Compound Name | Deacetylvindoline |
| Exact Mass | 414.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1 |
| Smiles | CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C |
| 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