Summary

IMPPAT Phytochemical identifier: IMPHY001564

Phytochemical name: 1H-Indole-3-carboxylic acid, 5-methoxy-, methyl ester

Synonymous chemical names:
14-deoxy-11-dehydroandrographolide

External chemical identifiers:
CID:15411809, ZINC:ZINC000110786817

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C1/C(=COC1=O)O)C

InChI:
InChI=1S/C20H28O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,10,14,16-17,21-23H,1,4,6-9,11H2,2-3H3/b13-5-/t14-,16+,17-,19+,20+/m1/s1

InChIKey:
QQCLBMUOIGPCDE-MCQYLCLSSA-N

DeepSMILES:
OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C/C=COC/5=O))))O))))))))))C

Functional groups:
C/C=C1C(=O)OC=C1O, C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CC=C1C=COC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.8

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Chemical structure download