Summary

IMPPAT Phytochemical identifier: IMPHY009061

Phytochemical name: Portulide

Synonymous chemical names:
portulide

External chemical identifiers:
CID:24978616, ChEMBL:CHEMBL1719856

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@]1(C)[C@H](CO)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2)CO

InChI:
InChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1

InChIKey:
URVFXLGNJAMGFU-HSTHLEMDSA-N

DeepSMILES:
OC/C=C/CC[C@@]C)[C@H]CO))CC[C@][C@@H]6CCC=C6C=O)OC9)))))))))))))))CO

Functional groups:
C/C=C(/C)C, CC=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCCC2CCC=C13

Scaffold Graph/Node level:
OC1OCC23CCCCC2CCCC13

Scaffold Graph level:
CC1CCC23CCCCC2CCCC13

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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: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.624

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Chemical structure download