Summary

IMPPAT Phytochemical identifier: IMPHY000847

Phytochemical name: 3'-Cyclovincaleukoblastine, 7'-(2-oxopropyl)-

Synonymous chemical names:
leurosinone

External chemical identifiers:
CID:494490

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Chemical structure information

SMILES:
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(C(Cc5c1[nH]c1c5cccc1)CC(=O)C)CC1(C2O1)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI:
InChI=1S/C49H60N4O10/c1-9-45-16-13-18-52-19-17-47(40(45)52)33-22-34(37(59-6)23-36(33)51(5)41(47)49(58,44(57)61-8)42(45)62-28(4)55)48(43(56)60-7)24-29-25-53(26-46(10-2)39(29)63-46)30(20-27(3)54)21-32-31-14-11-12-15-35(31)50-38(32)48/h11-16,22-23,29-30,39-42,50,58H,9-10,17-21,24-26H2,1-8H3

InChIKey:
YZYJEFXKAHSJBC-UHFFFAOYSA-N

DeepSMILES:
COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6))))))))))CC=O)C))))CCC6O3))CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)OC))))OC=O)C))))CC))C=CC6

Functional groups:
CC(C)=O, CC1OC1(C)C, 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=CC2CCC3Nc4ccc(C5CC6CN(CCc7c5[nH]c5ccccc75)CC5OC65)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN(CCC21)CC1OC31

Scaffold Graph level:
C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC(CCC21)CC1CC13

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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: 1.572

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Chemical structure download