Summary

IMPPAT Phytochemical identifier: IMPHY001321

Phytochemical name: 3',4'-Anhydrovinblastine

Synonymous chemical names:
18'-epi-3',4'-dehydrovinblastine, 3',4'-anhydrovinblastine, 3',4'-dehydrovinblastine, anhydrovinblastine

External chemical identifiers:
CID:443324, ChEMBL:CHEMBL509507, ChEBI:1322, ZINC:ZINC000095616067, SureChEMBL:SCHEMBL1650232, MolPort-039-338-209

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Chemical structure information

SMILES:
CCC1=C[C@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2

InChI:
InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1

InChIKey:
FFRFGVHNKJYNOV-DOVUUNBWSA-N

DeepSMILES:
CCC=C[C@H]CNC6)CCcc[C@@]C9)C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6

Functional groups:
CC(=O)OC, CC(C)=CC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CCN(C1)C2

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3

Scaffold Graph level:
C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.576

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Chemical structure download