Summary

IMPPAT Phytochemical identifier: IMPHY008219

Phytochemical name: incaspitolide A

Synonymous chemical names:
incaspitolide a

External chemical identifiers:
CID:44423080, ChEMBL:CHEMBL227387, ZINC:ZINC000028642811

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Chemical structure information

SMILES:
O=C(C(C)C)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

InChI:
InChI=1S/C23H34O8/c1-11(2)20(25)29-17-15-14(6)22(27)30-18(15)19(31-21(26)12(3)4)23(7,28)10-8-9-13(5)16(17)24/h11-13,15,17-19,28H,6,8-10H2,1-5,7H3/t13-,15-,17-,18+,19-,23+/m1/s1

InChIKey:
IDYIWKGLGJZZOR-JLTTZLCZSA-N

DeepSMILES:
O=CCC)C))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

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: 2.523

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Chemical structure download