Isovaltrate (Q27149798)

CHEBI:80745 (English)

[(1R,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

8 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₂H₃₀O₈

1 reference

CHEBI:80745 (English)

8 October 2016

canonical SMILES

CC(C)CC(=O)OCC1=COC(C2C1=CC(C23CO3)OC(=O)C)OC(=O)CC(C)C

1 reference

CHEBI:80745 (English)

8 October 2016

isomeric SMILES

CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

1 reference

CHEBI:80745 (English)

8 October 2016

found in taxon

Valeriana officinalis

12 references

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Packed column SFC/UV versus HPLC/UV analysis of valerenic acids and valepotriates in extracts ofValeriana officinalis L.

A new valepotriate: 7-epi-deacetylisovaltrate from Valeriana officinalis

Rapid high performance liquid chromatographic quantification of valepotriates in hairy root cultures ofValeriana officinalis L. var.sambucifolia Mikan

High-yield production of valepotriates by hairy root cultures of Valeriana officnalis L. var. sambucifolia Mikan

An iridoid diester from valeriana officinalis var. sambucifolia hairy roots

The biological activity of Valerian and related plants

Cytotoxic potential of valerian constituents and valerian tinctures

Relation Between Valepotriate Content and Differentiation Level in Various Tissues From Valerianeae

Seasonal variation of the essential oil, valerenic acid and derivatives, and velopotriates in Valeriana officinalis roots and rhizomes, and the selection of plants suitable for phytomedicines.

Production of Valepotoriates by Hairy Root Cultures ofValeriana qfflcinalisvar.sambucifolia

Analysis of Valepotriates inCentranthus longiflorusStev. by Reversed-Phase High-Pressure Liquid Chromatography

Valeriana jatamansi

6 references

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Iridoids from the rhizomes and roots of Valeriana jatamansi

Iridoids from the Roots ofValeriana jatamansi

Cytotoxic potential of valerian constituents and valerian tinctures

Valepotriate production of normal and colchicine-treated cell suspension cultures of Valeriana wallichii.

Iridoids from the rhizomes and roots of Valeriana jatamansi

Valeriana sambucifolia

1 reference

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Fedia cornucopiae

1 reference

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Valerianella coronata

1 reference

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

corn salad

1 reference

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Centranthus macrosiphon

2 references

Haemcytochromes in valepotriate producing tissue cultures of Centranthus macrosiphon

Relation Between Valepotriate Content and Differentiation Level in Various Tissues From Valerianeae

Valeriana capensis

1 reference

Isolation of Antifungal Valepotriates fromValeriana capenseand the Search for Valepotriates in Crude Valerianaceae Extracts

Valeriana condamoana

2 references

Further investigations of valepotriates in the Valerianaceae

Further investigations of valepotriates in the Valerianaceae

Valeriana micropterina

2 references

Further investigations of valepotriates in the Valerianaceae

Valepotriates in Valeriana thalictroides

Valeriana eriophylla

1 reference

Further investigations of valepotriates in the Valerianaceae

Valeriana pulchella

2 references

Further investigations of valepotriates in the Valerianaceae

Further investigations of valepotriates in the Valerianaceae

Valeriana sorbifolia

2 references

Sorbifolivaltrates A-D, diene valepotriates from Valeriana sorbifolia(1).

Sorbifolivaltrates A-D, diene valepotriates from Valeriana sorbifolia(1).

Valeriana pulvinata

1 reference

Monoene- and diene-type valepotriates from phyllactis pulvinata

Plectritis congesta

1 reference

HPLC analysis of valepotriates in the north american genera plectritis and valeriana

Plectritis ciliosa

1 reference

HPLC analysis of valepotriates in the north american genera plectritis and valeriana

Plectritis macrocera

1 reference

HPLC analysis of valepotriates in the north american genera plectritis and valeriana

Valeriana edulis

3 references

Cytotoxic potential of valerian constituents and valerian tinctures

Comparative study of differentiation levels and valepotriate content of in vitro cultures and regenerated and wild plants of Valeriana edulis ssp.procera.

Polysomnographic evaluation of the hypnotic effect of Valeriana edulis standardized extract in patients suffering from insomnia

Valeriana microphylla

1 reference

Valtrates and Lignans in Valeriana microphylla

Valeriana prionophylla

1 reference

Further investigations of valepotriates in the Valerianaceae

Valeriana sitchensis

1 reference

HPLC analysis of valepotriates in the north american genera plectritis and valeriana

Valeriana vaginata

1 reference

Isodidrovaltratum, ein neues valepotriat aus Valeriana vaginata

Valerianella dentata

1 reference

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Centranthus ruber

2 references

Valepotriates in tissue cultures of nine different Valerianaceae species in comparison to literature data of the intact plants

Relation Between Valepotriate Content and Differentiation Level in Various Tissues From Valerianeae

Valeriana brachystemon

1 reference

HPLC analysis of valepotriates in the north american genera plectritis and valeriana

Identifiers

InChI

InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

1 reference

CHEBI:80745 (English)

XLACUABANMZLCJ-KVJIRVJXSA-N

8 October 2016

InChIKey

2 references

CHEBI:80745 (English)

8 October 2016

ChEBI release 2020-09-01

2 references

Isovaltrate (English)

XLACUABANMZLCJ-KVJIRVJXSA-N

8 October 2016

InChIKey

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=31078-10-1

1 reference

{(1S,6S,7R,7aS)-6-Acetoxy-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl}methyl 3-methylbutanoate (English)

8 October 2016

1 reference

CHEBI:80745 (English)

8 October 2016

ChEBI ID

80745

mapping relation type

1 reference

Isovaltrate (English)

8 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

CHEMBL249657 (English)

8 October 2016

1 reference

1 reference

DSSTOX compound identifier

DTXCID90107517

0 references

EC number

250-454-0

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.045.853

27 December 2018

ECHA Substance Infocard ID

[1S-(1α,6α,7β,7aα)]-6-acetoxy-6,7a-dihydro-4-[(isovaleryloxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl isovalerate (English)

quotation

CAS no.: 31078-10-1 (English)

100.045.853

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.045.853

27 December 2018

[1S-(1α,6α,7β,7aα)]-6-acetoxy-6,7a-dihydro-4-[(isovaleryloxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl isovalerate (English)

quotation

CAS no.: 31078-10-1 (English)

1 reference

Isovaltrate (English)

8 October 2016

1 reference

Isovaltrate (English)