Summary

IMPPAT Phytochemical identifier: IMPHY007565

Phytochemical name: Acidissiminol

Synonymous chemical names:
acidissiminol

External chemical identifiers:
CID:14506785

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Chemical structure information

SMILES:
CC(=CCC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)O)C

InChI:
InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+

InChIKey:
FDTDKBQVKSHHIE-CAPFRKAQSA-N

DeepSMILES:
CC=CCC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))O))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, cC(=O)NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP-Likeness score: 0.572

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Chemical structure download