Summary

IMPPAT Phytochemical identifier: IMPHY013160

Phytochemical name: Blumealactone B

Synonymous chemical names:
blumealactone b

External chemical identifiers:
CID:14021258, ChEBI:175670

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Chemical structure information

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

InChI:
InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3

InChIKey:
UMHQHFHQQZZQGN-UHFFFAOYSA-N

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

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

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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: 3.289

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Chemical structure download