Summary

IMPPAT Phytochemical identifier: IMPHY002892

Phytochemical name: Homoflavoyadorinin-B

Synonymous chemical names:
homoflavoyadorinin b

External chemical identifiers:
CID:14376380, ChEMBL:CHEMBL2332118, ZINC:ZINC000095588434

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI:
InChI=1S/C28H32O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-8,20,22-27,29-31,33-36H,9-11H2,1-2H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1

InChIKey:
HXGMFRZFNQCALH-HMZWGCPASA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))ccc=O)cco6)cccc6O)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@][C@H]5O))O)CO

Functional groups:
CO, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3OCCCC3OC3CCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.993

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Chemical structure download