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Pachylactone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e89f0581-13c4-43ba-90bb-ff618d327ba9
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2S,4S,5R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)15-9-8-14(4)16-10-17(16)18-11-22-20(21)19(15)18/h6,13-17H,5,7-11H2,1-4H3/t13-,14+,15-,16-,17-/m0/s1
InChI Key GWENPRUHSSRYLN-QEOTZNIISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 5.40

Synonyms

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Pachylactone
DTXSID301008698
3H-Cyclopropa(3,4)cycloocta(1,2-c)furan-3-one, 4-((1R)-1,5-dimethyl-4-hexen-1-yl)-1,4,5,6,7,7a,8,8a-octahydro-7-methyl-, (4S,7R,7aS,8aS)-
7-Methyl-4-(6-methylhept-5-en-2-yl)-1,4,5,6,7,7a,8,8a-octahydro-3H-cyclopropa[3,4]cycloocta[1,2-c]furan-3-one

2D Structure

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2D Structure of Pachylactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.57% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.00% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.92% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.06% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.44% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.99% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.88% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.96% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.23% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.95% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.20% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.18% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 177197
LOTUS LTS0136360
wikiData Q83005233