Summary

IMPPAT Phytochemical identifier: IMPHY008216

Phytochemical name: Licoagrodin

Synonymous chemical names:
licoagrodin, licoagrodin(biflavonoids)

External chemical identifiers:
CID:637141, ChEMBL:CHEMBL2437368, ChEBI:172812, ZINC:ZINC000085511003

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)[C@@]12Oc3cc(O)c(cc3C(=O)[C@H]2[C@@H]2[C@]3(O1)[C@H](Oc1c2ccc(c1)O)Oc1c3ccc(c1CC=C(C)C)O)CC=C(C)C)C

InChI:
InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-,43-,44+,45-/m1/s1

InChIKey:
IUNNUKJWKPJUCQ-AHJAKLPMSA-N

DeepSMILES:
CC=CCcccccc6O))))[C@]OcccO)ccc6C=O)[C@H]%10[C@@H][C@]O%13)[C@H]Occ6cccc6)O)))))))Occ5cccc6CC=CC)C)))))O))))))))))))))CC=CC)C)))))))))))))))C

Functional groups:
CC=C(C)C, cC(C)=O, cO, cO[C@@](c)(C)OC, cO[C@H](C)Oc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC2(c3ccccc3)OC34c5ccccc5OC3Oc3ccccc3C4C12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2(C3CCCCC3)OC34C(OC5CCCCC5C3C12)OC1CCCCC14

Scaffold Graph level:
CC1C2CCCCC2CC2(C3CCCCC3)CC34C(CC5CCCCC5C3C12)CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones

NP-Likeness score: 1.611

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Chemical structure download