Summary

IMPPAT Phytochemical identifier: IMPHY013627

Phytochemical name: Dihydroxyacidissiminol

Synonymous chemical names:
dihydroxyacidissiminol

External chemical identifiers:
CID:101676196, ChEMBL:CHEMBL4080888, ChEBI:175474

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Chemical structure information

SMILES:
C/C(=CCOc1ccc(cc1)CCNC(=O)c1ccccc1)/C(CC(C(O)(C)C)O)O

InChI:
InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+

InChIKey:
GDCAKUNBXRNADM-NBVRZTHBSA-N

DeepSMILES:
C/C=CCOcccccc6))CCNC=O)cccccc6)))))))))))))))))/CCCCO)C)C))O)))O

Functional groups:
C/C=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 0.475

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Chemical structure download