(Q27138212)

English

ajugaciliatin J

chemical compound

4alpha,6alpha,19-trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide

In more languages

Statements

type of chemical entity

0 references

clerodane diterpenoid

0 references

450.261754±0 dalton

1 reference

language of work or name

Ajugaciliatin J (English)

7 October 2016

stereoisomer of

[(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₈O₇

1 reference

language of work or name

Ajugaciliatin J (English)

7 October 2016

canonical SMILES

CC=C(C)C(=O)OCC1(CCCC2C1(C(CC(C2(C)CCC3=CC(=O)OC3)C)O)CO)O

1 reference

language of work or name

Ajugaciliatin J (English)

7 October 2016

isomeric SMILES

C/C=C(\C)/C(=O)OC[C@]1(CCC[C@H]2[C@]1([C@H](C[C@H]([C@]2(C)CCC3=CC(=O)OC3)C)O)CO)O

1 reference

language of work or name

Ajugaciliatin J (English)

7 October 2016

1 reference

Bioactive neo-clerodane diterpenoids from the whole plants of Ajuga ciliata Bunge

Identifiers

InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1

1 reference

language of work or name

Ajugaciliatin J (English)

7 October 2016

MKJOVGRMTQOYAQ-DONKYKGPSA-N

2 references

language of work or name

Ajugaciliatin J (English)

7 October 2016

ChEBI release 2020-09-01

1 reference

language of work or name

{(1R,4aR,5S,6R,8S,8aR)-1,8-Dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenyl}methyl (2E)-2-methyl-2-butenoate (English)

7 October 2016

2 references

language of work or name

Ajugaciliatin J (English)

7 October 2016

matched by identifier from

MKJOVGRMTQOYAQ-DONKYKGPSA-N

Reaxys registry number

21728539

1 reference

language of work or name

ajugaciliatin J (English)

7 October 2016

mapping relation type

2 references

language of work or name

ajugaciliatin J (English)

7 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1

1 reference

language of work or name

AJUGACILIATIN J (English)

7 October 2016

UniChem compound ID

1 reference

Sitelinks

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