Summary

IMPPAT Phytochemical identifier: IMPHY010424

Phytochemical name: Scoparic acid C

Synonymous chemical names:
scoparic acid c

External chemical identifiers:
CID:44584623, ChEMBL:CHEMBL478766, ZINC:ZINC000032138310

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Chemical structure information

SMILES:
O=CC(=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

InChI:
InChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20-,21-,22-,25-,26-/m1/s1

InChIKey:
NTDJBAOUNYDJKY-YVIAOSTFSA-N

DeepSMILES:
O=CC=C)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, C=C(C)C=O, CC(=O)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: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norlabdane diterpenoids

NP-Likeness score: 2.441

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Chemical structure download