Summary

IMPPAT Phytochemical identifier: IMPHY008254

Phytochemical name: Incaspitolide B

Synonymous chemical names:
incaspitolide b

External chemical identifiers:
CID:102086274

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Chemical structure information

SMILES:
CCC(C(=O)O[C@H]1C(=O)[C@H](C)CCC[C@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)C

InChI:
InChI=1S/C24H36O8/c1-8-13(4)22(27)30-18-16-15(6)23(28)31-19(16)20(32-21(26)12(2)3)24(7,29)11-9-10-14(5)17(18)25/h12-14,16,18-20,29H,6,8-11H2,1-5,7H3/t13?,14-,16-,18-,19+,20-,24+/m1/s1

InChIKey:
UGJZEZDIJQDEKW-OIIIOHBWSA-N

DeepSMILES:
CCCC=O)O[C@H]C=O)[C@H]C)CCC[C@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))OC=O)CC)C)))))C)O))))))))))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, 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: 2.665

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Chemical structure download