Summary

IMPPAT Phytochemical identifier: IMPHY008807

Phytochemical name: Pungiolide B

Synonymous chemical names:
pungiolide b

External chemical identifiers:
CID:5466839

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Chemical structure information

SMILES:
CC(=O)/C=CC12OC2CC2C(CC1C)OC(=O)C12OC2CC3C(CC(C2(C=C1C(=O)C)O)C)OC(=O)C3=C

InChI:
InChI=1S/C29H34O9/c1-13-8-21-18(16(4)25(32)35-21)10-23-27(13,34)12-20(17(5)31)29(38-23)19-11-24-28(37-24,7-6-15(3)30)14(2)9-22(19)36-26(29)33/h6-7,12-14,18-19,21-24,34H,4,8-11H2,1-3,5H3/b7-6-

InChIKey:
SWQFFFCGVOKUSC-SREVYHEPSA-N

DeepSMILES:
CC=O)/C=CCOC3CCCCC8C)))OC=O)C5OCCCCCCC7C=C%11C=O)C))))O))C)))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(=O)/C=CC1(C)OC1C, CC=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)OC1CCC2OC2CC14

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCC2OC2CC14

Scaffold Graph level:
CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCC2CC2CC14

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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: 2.21

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Chemical structure download