Summary

IMPPAT Phytochemical identifier: IMPHY010469

Phytochemical name: Dtxsid60911603

Synonymous chemical names:
vincoline

External chemical identifiers:
CID:3032566

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Chemical structure information

SMILES:
COC(=O)[C@@]12O[C@H]([C@@]3(C1)C=CCN1[C@@H]3[C@@]3([C@@]2(O)Nc2c3cccc2)CC1)C

InChI:
InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18-,19+,20-,21-/m0/s1

InChIKey:
YOQNZWXFGROKGY-KVKBDHCBSA-N

DeepSMILES:
COC=O)[C@@]O[C@H][C@@]C5)C=CCN[C@@H]6[C@@][C@@]%11O)Ncc5cccc6))))))))CC5)))))))))C

Functional groups:
CC=CC, CN(C)C, COC, COC(C)=O, cN[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23COC(C2)C2Nc4ccccc4C24CCN(C1)C34

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4(CCCN5CCC21C54)CO3

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCC4(CCCC5CCC21C54)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.98

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Chemical structure download