7-[5-(3,6-Dihydroxy-2,2,6-trimethylcyclohexyl)-3-hydroxy-3-methylpentoxy]chromen-2-one

Details

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Internal ID 7d493739-864f-46be-8e2c-315560806a9e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 7-[5-(3,6-dihydroxy-2,2,6-trimethylcyclohexyl)-3-hydroxy-3-methylpentoxy]chromen-2-one
SMILES (Canonical) CC1(C(CCC(C1CCC(C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)(C)O)O)C
SMILES (Isomeric) CC1(C(CCC(C1CCC(C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)(C)O)O)C
InChI InChI=1S/C24H34O6/c1-22(2)19(24(4,28)12-10-20(22)25)9-11-23(3,27)13-14-29-17-7-5-16-6-8-21(26)30-18(16)15-17/h5-8,15,19-20,25,27-28H,9-14H2,1-4H3
InChI Key SKOQTSGTXDUTPI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O6
Molecular Weight 418.50 g/mol
Exact Mass 418.23553880 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[5-(3,6-Dihydroxy-2,2,6-trimethylcyclohexyl)-3-hydroxy-3-methylpentoxy]chromen-2-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.91% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.80% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.30% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.50% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.87% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.56% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.35% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.76% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.60% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 85.25% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.82% 97.53%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.56% 80.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.37% 94.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.26% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.11% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.38% 86.92%
CHEMBL3524 P56524 Histone deacetylase 4 82.27% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.15% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.37% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.76% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.40% 85.49%

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.
Fergania polyantha
Ferula vicaria

Cross-Links

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PubChem 5207725
LOTUS LTS0188487
wikiData Q104396266