Summary

IMPPAT Phytochemical identifier: IMPHY010113

Phytochemical name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydr

Synonymous chemical names:
arenarioside

External chemical identifiers:
CID:44584310, ChEMBL:CHEMBL455827

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Chemical structure information

SMILES:
O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34?/m0/s1

InChIKey:
XPLMUADTACCMDJ-QCKTWRAWSA-N

DeepSMILES:
O=CO[C@@H][C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.737

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Chemical structure download