(Q105244256)

English

(1S,2R,7S,9R,11R,12R,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-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

468.251188872 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₆O₆

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canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C2=CCC3(O)C4CC5OC65CC=CC(=O)C6(C)C4CCC23C)C

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isomeric SMILES

CC1=C(C)C(=O)O[C@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

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found in taxon

Physalis angulata

1 reference

stated in

Isolation, structures, and structure - cytotoxic activity relationships of withanolides and physalins from Physalis angulata

Identifiers

InChI

InChI=1S/C28H36O6/c1-15-13-21(33-23(30)16(15)2)26(5,31)19-9-12-27(32)18-14-22-28(34-22)10-6-7-20(29)25(28,4)17(18)8-11-24(19,27)3/h6-7,9,17-18,21-22,31-32H,8,10-14H2,1-5H3/t17-,18+,21-,22+,24+,25-,26+,27+,28+/m0/s1

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InChIKey

RROCKISJMKXBMJ-KGJUQJEESA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105244256)

(1S,2R,7S,9R,11R,12R,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

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Identifiers

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