Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010521

Phytochemical name: Dihydrophaseic acid

Synonymous chemical names:
dihydrophaseic acid, epidihydrophaseic acid, 4'-dihydrophaseic-acid

External chemical identifiers:
CID:CID_11988272, ChEMBL:CHEMBL3594246, ChEBI:CHEBI:23757, ZINC:ZINC000030730129, SureChEMBL:SCHEMBL9990748

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Chemical structure information

SMILES:
OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C

InChI:
InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1

InChIKey:
XIVFQYWMMJWUCD-VSTJRZLJSA-N

DeepSMILES:
OC=O)/C=C\C=C\[C@]O)[C@@]C)CO[C@]5C)C[C@H]C7)O))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2COC(C1)C2

Scaffold Graph/Node level:
C1CC2COC(C1)C2

Scaffold Graph level:
C1CC2CCC(C1)C2

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.86

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Chemical structure download