Summary

IMPPAT Phytochemical identifier: IMPHY005762

Phytochemical name: Isoangustone A

Synonymous chemical names:
isoangustone a

External chemical identifiers:
CID:21591148, ChEMBL:CHEMBL3809403, ChEBI:175387, ZINC:ZINC000014727602, MolPort-042-675-280

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Chemical structure information

SMILES:
CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C

InChI:
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3

InChIKey:
QNLGNISMYMFVHP-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))O)))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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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: 1.814

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Chemical structure download