Summary

IMPPAT Phytochemical identifier: IMPHY009214

Phytochemical name: Portulic lactone

Synonymous chemical names:
portulic lactone

External chemical identifiers:
CID:21633001, ZINC:ZINC000146259609

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@@]23[C@@H]1CCC[C@@](C2)(OC3=O)C)CO

InChI:
InChI=1S/C20H32O5/c1-14-10-20-12-18(2,25-17(20)24)7-3-4-16(20)19(14,13-23)8-5-15(11-22)6-9-21/h6,14,16,21-23H,3-5,7-13H2,1-2H3/b15-6-/t14-,16-,18+,19-,20+/m1/s1

InChIKey:
UWTGBDCCWCEIBB-MMDFDTFJSA-N

DeepSMILES:
OC/C=C/CC[C@@]CO))[C@H]C)C[C@@][C@@H]5CCC[C@@]C7)OC8=O)))C))))))))))))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCCC3CCCC13C2

Scaffold Graph/Node level:
OC1OC2CCCC3CCCC31C2

Scaffold Graph level:
CC1CC2CCCC3CCCC13C2

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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-Likeness score: 2.971

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Chemical structure download