(Q105384120)

English

(3abeta,4R,9abeta,9balpha)-2-Oxo-3,9-dimethylene-5aalpha-methyldodecahydronaphtho[1,2-b]furan-4alpha,6alpha,8alpha-triol 4-isobutyrate 8-acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(8-Acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl) 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

392.183503236 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₈O₇

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canonical SMILES

O=C1OC2C(C1=C)C(OC(=O)C(C)C)CC3(C)C(O)CC(OC(=O)C)C(=C)C23

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)C(=C)[C@H]21

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found in taxon

Tithonia diversifolia

3 references

stated in

Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity

stated in

Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity

stated in

Sesquiterpene lactones from two Tithonia species

Identifiers

InChI

InChI=1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1

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InChIKey

ZUUNDLVXTQYYJK-FBGIEJIUSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

ZUUNDLVXTQYYJK-FBGIEJIUSA-N

1 reference

(Q105384120)

(3abeta,4R,9abeta,9balpha)-2-Oxo-3,9-dimethylene-5aalpha-methyldodecahydronaphtho[1,2-b]furan-4alpha,6alpha,8alpha-triol 4-isobutyrate 8-acetate

Statements

Identifiers

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