Summary

IMPPAT Phytochemical identifier: IMPHY013934

Phytochemical name: 1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate

Synonymous chemical names:
vindorosine

External chemical identifiers:
CID:261578

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Chemical structure information

SMILES:
COC(=O)C1(O)C(OC(=O)C)C2(CC)C=CCN3C2C2(C1N(C)c1c2cccc1)CC3

InChI:
InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3

InChIKey:
SASWULSUPROHRT-UHFFFAOYSA-N

DeepSMILES:
COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6))))))))CC5

Functional groups:
CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.247

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Chemical structure download