Summary

IMPPAT Phytochemical identifier: IMPHY007066

Phytochemical name: Pungiolide A

Synonymous chemical names:
pungiolide a

External chemical identifiers:
CID:73348839, ChEMBL:CHEMBL2380790, ZINC:ZINC000096269584

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@]12O[C@@H]2C[C@H]3[C@@H](C[C@@H]([C@]2(C=C1C(=O)C)O)C)OC(=O)C3=C

InChI:
InChI=1S/C29H34O8/c1-14-10-24-21(9-8-19(14)7-6-16(3)30)29(27(33)36-24)22(18(5)31)13-28(34)15(2)11-23-20(12-25(28)37-29)17(4)26(32)35-23/h6-8,13-15,20-21,23-25,34H,4,9-12H2,1-3,5H3/b7-6+/t14-,15+,20-,21-,23-,24+,25-,28+,29-/m1/s1

InChIKey:
BGZGKGJBTWDZQU-PKNRYQKPSA-N

DeepSMILES:
CC=O)/C=C/C=CC[C@@H][C@H]C[C@H]7C)))OC=O)[C@@]5O[C@@H]C[C@H][C@@H]C[C@@H][C@]7C=C%11C=O)C))))O))C)))OC=O)C5=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3C=CC4(OC3CC12)C(=O)OC1CCC=CCC14

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCCCCC14

Scaffold Graph level:
CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCCCCC14

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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-Likeness score: 2.594

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Chemical structure download