Summary

IMPPAT Phytochemical identifier: IMPHY009586

Phytochemical name: 8-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Synonymous chemical names:
aciculatin

External chemical identifiers:
CID:131704

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1[C@@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)oc(cc2=O)c1ccc(cc1)O

InChI:
InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3/t10-,15+,18+,21-/m1/s1

InChIKey:
RUTGHCUXABPJTJ-VAXHSPNUSA-N

DeepSMILES:
COcccO)ccc6[C@@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))occc6=O)))cccccc6))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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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: 2.023

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Chemical structure download