vincristine
AlkaPlorer ID: AK000986
Synonym: 'vinkristin', 'oncovin', '', 'Onkovin', 'Vincristine sulfate', 'Vincasar', '22-oxo-vincaleukoblastine', 'VCR sulfate', 'leurocristine', 'Alkaloid extracted from Vinca rosea Linn', 'Vincristine', 'leucristine', 'Leurocristine sulfate', 'Kyocristine', '(+)-Vincristine', 'Oncovin', '22-Oxovincaleukoblastine', 'Vincrex', 'vincristin'
IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Structure
SMILES: CC[C@]1(O)C[C@@H]2CN(CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChI: InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKey: OGWKCGZFUXNPDA-CFWMRBGOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Catharanthus roseus | Catharanthus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 824.9719999999999
TPSA？: 171.17
MolLogP？: 3.5175000000000027
Number of H-Donors: 3
Number of H-Acceptors: 12
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 6 | Inhibition | 3.19 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 29.44 | % | 10.6019/CHEMBL4808148 |