Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002463

Phytochemical name: 6-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

Synonymous chemical names:
Subulin, subulin

External chemical identifiers:
CID:CID_42607781

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(OC)c3c(c2)OC(=Cc2cc(O)c(c(c2)O)O)C3=O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3

InChIKey:
VNQWBHCOIDFEBH-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccOC))ccc6)OC=CcccO)ccc6)O))O))))))C5=O))))))))))CCC6OCOCC)CCC6O))O))O)))))))O))O

Functional groups:
CO, cOC(C)OC, cOC, cC=C1OccC1=O, cO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2cc(OC3CCC(OC4CCCCO4)CO3)ccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CC(OC3CCC(OC4CCCCO4)CO3)CCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CC(CC3CCC(CC4CCCCC4)CC3)CCC21

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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: Aurones

NP-Likeness score: 1.748

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Chemical structure download