Summary

IMPPAT Phytochemical identifier: IMPHY007650

Phytochemical name: Albaspidin

Synonymous chemical names:
albaspidin

External chemical identifiers:
CID:42738

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Chemical structure information

SMILES:
CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C

InChI:
InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3

InChIKey:
LERMFXSHTYHCCM-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CO)C=CCC6=O))C)C))O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CC2=CCC(=O)C=C2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCC(O)CC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCC(C)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Vinylogous acids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.015

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Chemical structure download