Desacetoxyvinblastine
PubChem CID: 15575618
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| Compound Synonyms | desacetoxyvinblastine, Vinblastine Impurity G, CHEMBL4247510, 4-De(acetyloxy)vincaleukoblastine, 55855-88-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6 |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,9R,10R,12R,19S)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-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 | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H56N4O7 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Inchi Key | OBMKRZCOTHZPOB-NZSNZZHBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | desacetoxyvinblastine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c |
| Compound Name | Desacetoxyvinblastine |
| Exact Mass | 752.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.415 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 752.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C44H56N4O7/c1-7-40-15-11-17-48-19-16-42(36(40)48)30-20-31(34(53-4)21-33(30)46(3)37(42)44(52,25-40)39(50)55-6)43(38(49)54-5)23-27-22-41(51,8-2)26-47(24-27)18-14-29-28-12-9-10-13-32(28)45-35(29)43/h9-13,15,20-21,27,36-37,45,51-52H,7-8,14,16-19,22-26H2,1-6H3/t27-,36-,37+,40-,41-,42+,43-,44+/m0/s1 |
| Smiles | CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C[C@@]([C@@H]8N6C)(C(=O)OC)O)(C=CC9)CC)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:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788185042084