Summary

IMPPAT Phytochemical identifier: IMPHY010422

Phytochemical name: Scoparic acid B

Synonymous chemical names:
scoparic acid b

External chemical identifiers:
CID:44584622, ChEMBL:CHEMBL478592, ZINC:ZINC000032138307

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Chemical structure information

SMILES:
CC(=O)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1

InChI:
InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21-,24-,25-/m1/s1

InChIKey:
AHUXFULECQULHT-PNRNOZNXSA-N

DeepSMILES:
CC=O)CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6

Functional groups:
C=C(C)C, CC(=O)O, CC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1

Scaffold Graph/Node level:
CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norlabdane diterpenoids

NP-Likeness score: 2.205

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Chemical structure download