Summary

IMPPAT Phytochemical identifier: IMPHY008133

Phytochemical name: incaspitolide D

Synonymous chemical names:
incaspitolide d

External chemical identifiers:
CID:44423088, ChEMBL:CHEMBL227462, ZINC:ZINC000028642971

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Chemical structure information

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

InChI:
InChI=1S/C23H34O9/c1-10(2)20(26)30-17-12(5)8-9-14(24)23(7,29)19(32-21(27)11(3)4)18-15(16(17)25)13(6)22(28)31-18/h10-12,15-19,25,29H,6,8-9H2,1-5,7H3/t12-,15-,16-,17-,18+,19-,23+/m1/s1

InChIKey:
LEFVAHAOTFBSKA-DQWWWAKVSA-N

DeepSMILES:
O=CCC)C))O[C@@H][C@H]C)CCC=O)[C@][C@@H][C@@H][C@@H][C@H]%10O))C=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)OC2CCC(=O)CCCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC(O)CCCCCC21

Scaffold Graph level:
CC1CCCCCC2C(CC1)CC(C)C2C

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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: 2.561

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Chemical structure download