Summary

IMPPAT Phytochemical identifier: IMPHY013159

Phytochemical name: Blumealactone A

Synonymous chemical names:
blumealactone a

External chemical identifiers:
CID:14021255, ChEBI:175668

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1C2C(OC(=O)C2=C)C(O)C(C)CCCC2(C1O2)C)C

InChI:
InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+

InChIKey:
ZMXFZZOCUKHAFO-UXBLZVDNSA-N

DeepSMILES:
C/C=C/C=O)OCCCOC=O)C5=C))))CO)CC)CCCCC%10O3))C))))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1OC1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCCCCC3OC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCC3OC3CC21

Scaffold Graph level:
CC1CC2CCCCCC3CC3CC2C1C

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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 Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.565

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Chemical structure download