Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007829

Phytochemical name: Plicatin A

Synonymous chemical names:
plicatin a, Plicatin A

External chemical identifiers:
CID:CID_15730631, ZINC:ZINC000238775575

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Chemical structure information

SMILES:
COC(=O)/C=C/c1ccc(c(c1)C[C@H](C(=C)C)O)O

InChI:
InChI=1S/C15H18O4/c1-10(2)14(17)9-12-8-11(4-6-13(12)16)5-7-15(18)19-3/h4-8,14,16-17H,1,9H2,2-3H3/b7-5+/t14-/m1/s1

InChIKey:
ROCPNNHDHKREAV-HZRUHFOJSA-N

DeepSMILES:
COC=O)/C=C/cccccc6)C[C@H]C=C)C))O))))O

Functional groups:
c/C=C/C(=O)OC, C=C(C)C, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.912

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Chemical structure download