Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002681

Phytochemical name: 14-Deoxy-11,12-didehydroandrographolide

Synonymous chemical names:
14-deoxy-11,12-didehydroanhydrographolide, 14-deoxy-11,12-didehydrolandrographolide, 14-deoxy-11,12-didehydroandrographolide, 14-deoxy-11,12-didehydro-andrographolide

External chemical identifiers:
CID:CID_5708351, ChEMBL:CHEMBL361568, ChEBI:CHEBI:69808, ZINC:ZINC000003882527, FDASRS:5S0X4YZJ0E, SureChEMBL:SCHEMBL20668923, MolPort-001-741-142

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C

InChI:
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1

InChIKey:
XMJAJFVLHDIEHF-CRBRZBHVSA-N

DeepSMILES:
OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6/C=C/C=CCOC5=O)))))))))))))C

Functional groups:
CO, C=C(C)C, C/C=C/C1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1C=CC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.679

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Chemical structure download