(Q105257387)

English

(2R,3R)-2,3-Dimethyloxirane-2-carboxylic acid [(3aS)-4abeta-hydroxy-2-oxo-6beta-methoxy-9-methylene-3alpha,5beta-dimethyl-2,3,3abeta,4,4a,5,6,7,8,9,9aalpha,9bbeta-dodecahydroazuleno[1,2-b]furan]-4beta-yl ester

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(4a-hydroxy-6-methoxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-azuleno[1,2-b]furan-4-yl) 2,3-dimethyloxirane-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

394.1991533 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₃₀O₇

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canonical SMILES

O=C1OC2C3C(=C)CCC(OC)C(C)C3(O)C(OC(=O)C4(OC4C)C)C2C1C

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isomeric SMILES

C=C1CC[C@H](OC)[C@H](C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)[C@]1(C)O[C@@H]1C

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found in taxon

Montanoa hibiscifolia

1 reference

stated in

Sesquiterpene lactones from Montanoa hibiscifolia that inhibit the transcription factor NF-kappa B.

Identifiers

InChI

InChI=1S/C21H30O7/c1-9-7-8-13(25-6)11(3)21(24)15(9)16-14(10(2)18(22)26-16)17(21)27-19(23)20(5)12(4)28-20/h10-17,24H,1,7-8H2,2-6H3/t10-,11+,12-,13+,14+,15+,16-,17-,20-,21+/m1/s1

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InChIKey

SPEMCSKGICNUDT-NGBGBTQPSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SPEMCSKGICNUDT-NGBGBTQPSA-N

1 reference

(Q105257387)

(2R,3R)-2,3-Dimethyloxirane-2-carboxylic acid [(3aS)-4abeta-hydroxy-2-oxo-6beta-methoxy-9-methylene-3alpha,5beta-dimethyl-2,3,3abeta,4,4a,5,6,7,8,9,9aalpha,9bbeta-dodecahydroazuleno[1,2-b]furan]-4beta-yl ester

Statements

Identifiers

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