(Q105223256)

English

(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

chemical compound

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instance of

type of chemical entity

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subclass of

Withanolides

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mass

472.282489 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₀O₆

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canonical SMILES

O=C1OC(CC(=C1CO)C)C(O)(C)C2CCC3(O)C4CC=C5CCCC(=O)C5(C)C4CCC23C

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isomeric SMILES

CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1

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found in taxon

Ajuga parviflora

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stated in

Withanolides from ajuga parviflora

Identifiers

InChI

InChI=1S/C28H40O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h8,19-21,23,29,32-33H,5-7,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1

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InChIKey

QKPKTUVZMMGWLF-HZRISEJCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QKPKTUVZMMGWLF-HZRISEJCSA-N

1 reference

(Q105223256)

(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

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Identifiers

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