(Q105175002)

English

[(1S,4aS,5S,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

468.163161716 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

6-O-p-Hydroxybenzoylajugol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₁₁

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canonical SMILES

O=C(OC1CC(O)(C)C2C(OC=CC12)OC3OC(CO)C(O)C(O)C3O)C4=CC=C(O)C=C4

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isomeric SMILES

C[C@]1(O)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]21

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found in taxon

Handroanthus impetiginosum

2 references

stated in

Nitric oxide (NO) production inhibitory constituents of Tabebuia avellanedae from Brazil

stated in

Further constituents from the bark of Tabebuia impetiginosa

Handroanthus impetiginosus

2 references

stated in

Nitric oxide (NO) production inhibitory constituents of Tabebuia avellanedae from Brazil

stated in

Further constituents from the bark of Tabebuia impetiginosa

Rehmannia glutinosa

1 reference

stated in

Six iridoid glycosides from Rehmannia glutinosa

Identifiers

InChI

InChI=1S/C22H28O11/c1-22(29)8-13(31-19(28)10-2-4-11(24)5-3-10)12-6-7-30-20(15(12)22)33-21-18(27)17(26)16(25)14(9-23)32-21/h2-7,12-18,20-21,23-27,29H,8-9H2,1H3/t12-,13+,14-,15-,16+,17+,18-,20+,21+,22+/m1/s1

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InChIKey

MYLAQALEHHPXFU-RCPLSCKASA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MYLAQALEHHPXFU-RCPLSCKASA-N

(Q105175002)

[(1S,4aS,5S,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

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