1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate
PubChem CID: 261578
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| Compound Synonyms | (+)-Vindorosine, Demethoxyvindoline, NSC 94038, Vindolidin, Vindolidine, Vindorosin, 1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate, NSC-94038, NSC94038, DTXSID20966694, FAA23160, methyl 4-(acetyloxy)-3-hydroxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate, 1H-Indolizino(8, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate, Aspidospermidine-3-carboxylic acid,7-didehydro-3-hydroxy-1-methyl-, methyl ester, (2.beta.,3.beta.,4.beta.,5.alpha.,12.beta.,19.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6))))))))CC5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-acetyloxy-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30N2O5 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | SASWULSUPROHRT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | vindorosine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C |
| Compound Name | 1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate |
| Exact Mass | 426.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| 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/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3 |
| Smiles | CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)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 Pusillus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075