(Q105123863)

English

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

chemical compound

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type of chemical entity

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subclass of

[4,5-Dihydroxy-2-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

642.231241276 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₃₈O₁₃

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canonical SMILES

O=C(OC1C(OCC2C3=CC(=CC(OC)=C3OC2C4=CC=C(O)C(OC)=C4)CCCO)OC(CO)C(O)C1O)C5=CC=C(O)C=C5

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isomeric SMILES

COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2ccc(O)cc2)ccc1O

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found in taxon

Vitex rotundifolia

1 reference

stated in

Pharmacologically active components of viticis fructus (Vitex rotundifolia). II. The components having analgesic effects

Vitex trifolia

1 reference

stated in

Pharmacologically active components of viticis fructus (Vitex rotundifolia). II. The components having analgesic effects

Identifiers

InChI

InChI=1S/C33H38O13/c1-41-24-14-19(7-10-23(24)37)29-22(21-12-17(4-3-11-34)13-25(42-2)30(21)45-29)16-43-33-31(28(39)27(38)26(15-35)44-33)46-32(40)18-5-8-20(36)9-6-18/h5-10,12-14,22,26-29,31,33-39H,3-4,11,15-16H2,1-2H3/t22-,26-,27-,28+,29+,31-,33-/m1/s1

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InChIKey

JAMQOHOFSZQJIX-IYROZBEISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JAMQOHOFSZQJIX-IYROZBEISA-N

(Q105123863)

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

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