(Q105127301)

English

3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-6-(3-methylbut-2-enyl)chromen-4-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3',6C-diprenylisoflavone

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mass

714.288756152 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₆O₁₄

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canonical SMILES

O=C1C(=COC2=CC(O)=C(C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)=C12)CC=C(C)C)C=5C=CC(O)=C(C5O)CC=C(C)C

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isomeric SMILES

CC(C)=CCc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)c3c2=O)c1O

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found in taxon

Ageratum conyzoides

1 reference

stated in

A novel isoflavone from the stems of Ageratum conyzoides

Identifiers

InChI

InChI=1S/C37H46O14/c1-15(2)7-9-20-23(38)12-11-19(28(20)41)22-14-47-25-13-24(39)21(10-8-16(3)4)35(26(25)29(22)42)51-37-33(46)31(44)34(18(6)49-37)50-36-32(45)30(43)27(40)17(5)48-36/h7-8,11-14,17-18,27,30-34,36-41,43-46H,9-10H2,1-6H3/t17-,18-,27-,30-,31-,32-,33-,34-,36-,37-/m0/s1

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InChIKey

JGENVPGDAJTEFK-WHZCDRJMSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105127301)

3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-6-(3-methylbut-2-enyl)chromen-4-one

Statements

Identifiers

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