Summary

IMPPAT Phytochemical identifier: IMPHY004362

Phytochemical name: Licoagrone

Synonymous chemical names:
licoagrone

External chemical identifiers:
CID:5318993, ChEMBL:CHEMBL2437367

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Chemical structure information

SMILES:
CC(=CCc1cc2c(cc1O)OC(C2=O)(C(=O)c1ccc(c(c1)CC=C(C)C)O)c1cc(O)c(cc1/C=C/1Oc2c(C1=O)ccc(c2CC=C(C)C)O)O)C

InChI:
InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-

InChIKey:
MEJLVLSNRYLDSG-MDCVPAOJSA-N

DeepSMILES:
CC=CCcccccc6O)))OCC5=O))C=O)cccccc6)CC=CC)C)))))O))))))cccO)ccc6/C=COccC5=O))cccc6CC=CC)C)))))O)))))))))))O)))))))))))))C

Functional groups:
CC=C(C)C, c/C=C1OccC1=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2C2(C(=O)c3ccccc3)Oc3ccccc3C2=O)Oc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2C2(C(O)C3CCCCC3)OC3CCCCC3C2O)OC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2C2(C(C)C3CCCCC3)CC3CCCCC3C2C)CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 0.886

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Chemical structure download