(Q104974765)

English

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

chemical compound

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instance of

type of chemical entity

0 references

subclass of

withanolides

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mass

470.266838936 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2R,6R,7R,9R,11S,12S,15S,16R)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

2 references

based on heuristic

inferred from InChIKey

1 reference

(1S,2R,6R,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₆

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canonical SMILES

O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC23C

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isomeric SMILES

CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1

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found in taxon

Physalis longifolia

1 reference

stated in

Cytotoxic withanolide constituents of Physalis longifolia.

1 reference

2 references

2,3-Dihydrowithaferin A-3beta-O-sulfate, a new potential prodrug of withaferin A from aeroponically grown Withania somnifera

stated in

Withaferin A, a steroidal lactone from Withania somnifera, induces mitotic catastrophe and growth arrest in prostate cancer cells

Identifiers

InChI

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,23-,24+,26+,27-,28+/m0/s1

0 references

InChIKey

DBRXOUCRJQVYJQ-BZMBVROXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DBRXOUCRJQVYJQ-BZMBVROXSA-N

1 reference

(Q104974765)

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

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Identifiers

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