Summary

IMPPAT Phytochemical identifier: IMPHY004349

Phytochemical name: Picrocrocinic acid

Synonymous chemical names:
picrocrocinic acid

External chemical identifiers:
CID:5320582, ZINC:ZINC000033833312

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1

InChIKey:
LBTAFDHXNSPZSZ-QLDIZCGWSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CC=CCC6)C)C))C=O)O)))C)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=C(C)C(=O)O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids, Monoterpenoids

NP Classifier Class: Megastigmanes, Secoiridoid monoterpenoids

NP-Likeness score: 2.406

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Chemical structure download