Summary

IMPPAT Phytochemical identifier: IMPHY014132

Phytochemical name: Vincarubine

Synonymous chemical names:
vincarubine

External chemical identifiers:
CID:6442103

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Chemical structure information

SMILES:
COC(=O)C1C2CCC34C1(CCN4C/C/2=CC)C1=CC(=O)C(=CC1=N3)c1cc2c(cc1OC)N(C1=C(CC3(C4C21CCN4CCC3)CC)C(=O)OC)C

InChI:
InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+

InChIKey:
CLSRDWBICGYSOB-HCBMXOAHSA-N

DeepSMILES:
COC=O)CCCCCC6CCN5C/C/%10=CC)))))))C=CC=O)C=CC6=N9)))cccccc6OC))))NC=CCCCC96CCN5CCC9))))))))CC))))C=O)OC)))))C

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cC1=CC2=NC(C)(N(C)C)CC2=CC1=O, cN(C)C(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CCC23N=C1C=C(c2ccc3c(c2)C25CCN6CCCC(CC=C2N3)C65)C(=O)C=C14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5CCC6CCCN7CCC5(C3C2)C67)C(O)CC14

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5CCC6CCCC7CCC5(C3C2)C67)C(C)CC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.82

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Chemical structure download