Summary

IMPPAT Phytochemical identifier: IMPHY005059

Phytochemical name: methyl (9R,10R)-12-ethyl-4-[(13S)-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-8,16-diazapentacyclo[10.6.1.01

Synonymous chemical names:
17-desacetoxyvinblastine, 4-deacetoxyvinblastine, 4-desacetoxyvinblastine

External chemical identifiers:
CID:5316334

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Chemical structure information

SMILES:
COc1cc2N[C@@H]3C4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C[C@]3(O)C(=O)OC)(CC)C=CC1

InChI:
InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-25H2,1-5H3/t26?,35-,36?,39?,40?,41?,42+,43-/m1/s1

InChIKey:
IUQXBNZTRXACHI-IVKXJRDDSA-N

DeepSMILES:
COcccN[C@@H]Cc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CC[C@]9O)C=O)OC)))))CC))C=CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24

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: 1.353

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Chemical structure download