Summary

IMPPAT Phytochemical identifier: IMPHY014233

Phytochemical name: 11,13-Dihydrodesacylcynaropicrin

Synonymous chemical names:
11,13-dihydrodesacylcynaropicrin

External chemical identifiers:
CID:12047617, ZINC:ZINC000169651733

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C

InChI:
InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9-,10-,11-,12-,13+,14+/m0/s1

InChIKey:
AEWOONBLAKEKSC-CLSQCYNNSA-N

DeepSMILES:
O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)[C@H][C@@H]5[C@H]CC%10=C)))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCC(C)C3C2C1

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.571

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Chemical structure download