Summary

IMPPAT Phytochemical identifier: IMPHY005232

Phytochemical name: Deoxyandrographolide

Synonymous chemical names:
deoxyandrographolide

External chemical identifiers:
CID:21679042, ChEMBL:CHEMBL4454267, ZINC:ZINC000021992845, MolPort-005-938-522

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C2CCC1=CCOC1=O)C)C

InChI:
InChI=1S/C20H30O4/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/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1

InChIKey:
DAXSYTVXDSOSIE-HNJRGHQBSA-N

DeepSMILES:
OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C6CCC=CCOC5=O)))))))))C)))))C

Functional groups:
CC(C)=C(C)C, CC1=CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCC1=CCCC2CCCCC12

Scaffold Graph/Node level:
OC1OCCC1CCC1CCCC2CCCCC21

Scaffold Graph level:
CC1CCCC1CCC1CCCC2CCCCC21

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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, Secolabdane diterpenoids

NP-Likeness score: 3.498

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Chemical structure download