Summary

IMPPAT Phytochemical identifier: IMPHY007647

Phytochemical name: Angustone C

Synonymous chemical names:
angustone c

External chemical identifiers:
CID:14237658, ZINC:ZINC000034255913

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C

InChI:
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3

InChIKey:
BUYJDESZDWGXRM-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.631

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Chemical structure download