(Q104953129)

English

[(1S,3S,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

clerodane diterpenoid

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mass

506.287968304 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₈H₄₂O₈

0 references

canonical SMILES

O=C(OC1OC(OCC)C2=CC(O)CC3C21C(O)C(OC(=O)CCC)C(C)C3(C)CC=C(C=C)C)C

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isomeric SMILES

C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OCC)O[C@H]3OC(C)=O

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found in taxon

Casearia sylvestris

2 references

stated in

Optimisation of conditions for the extraction of casearins fromCasearia sylvestris using response surface methodology

stated in

New antitumor principles, casearins A-F, for Casearia sylvestris Sw. (Flacourtiaceae)

Identifiers

InChI

InChI=1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(33-10-3)36-26(34-18(6)29)28(20,21)24(23)32/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12-/t17-,19+,21+,23-,24+,25+,26-,27-,28-/m1/s1

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InChIKey

CCCYGLFSKFPJID-PZRZUAEBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CCCYGLFSKFPJID-PZRZUAEBSA-N

(Q104953129)

[(1S,3S,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

Statements

Identifiers

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