Summary

IMPPAT Phytochemical identifier: IMPHY008250

Phytochemical name: Ineupatorolide B

Synonymous chemical names:
ineupatorolide b

External chemical identifiers:
CID:10832599

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2CC(=O)[C@@H](CCC[C@]1(C)O)C)C

InChI:
InChI=1S/C20H28O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h6,12,14,16-17,24H,4,7-10H2,1-3,5H3/b11-6+/t12-,14+,16+,17-,20+/m1/s1

InChIKey:
FPXHAHZGQPOGBX-KLOJIELXSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H]OC=O)C=C)[C@@H]5CC=O)[C@@H]CCC[C@]%13C)O)))))C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCCCCCC(=O)CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCC(O)CC21

Scaffold Graph level:
CC1CCCCCCC2CC(C)C(C)C2C1

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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: 3.175

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Chemical structure download