Summary

IMPPAT Phytochemical identifier: IMPHY013372

Phytochemical name: Alhagidin

Synonymous chemical names:
alhagidin

External chemical identifiers:
CID:42607984

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Chemical structure information

SMILES:
OCC1O[C@@H](OC2[C@H](Oc3cc(O)c4c(c3)OC(CC4=O)c3ccc(c(c3)O)OC)OC([C@H]([C@@H]2O)O)CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18?,20?,21?,23-,24+,25+,26?,27-,28-,29-,30?,31?,32+,33-,34+/m0/s1

InChIKey:
RYTOQEJVKIKIBZ-QLJTZZHKSA-N

DeepSMILES:
OCCO[C@@H]OC[C@H]OcccO)ccc6)OCCC6=O)))cccccc6)O))OC))))))))))))))OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CC(CCC4CCCCC4)CCC3CC3CCCCC3)CCC12

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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: Flavanones

NP-Likeness score: 1.926

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Chemical structure download