Summary

IMPPAT Phytochemical identifier: IMPHY001275

Phytochemical name: Scoparic acid A

Synonymous chemical names:
scoparic acid a

External chemical identifiers:
CID:44584621, ChEMBL:CHEMBL478591, ChEBI:66441, ZINC:ZINC000033833657

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Chemical structure information

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

InChI:
InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1

InChIKey:
GIQOHSBJFWWSAH-ZYEVQTAUSA-N

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

Functional groups:
C/C=C(/C)C, C=C(C)C, CC(=O)O, CO, 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: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.523

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Chemical structure download