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5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione

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 6a7fa7f6-86d6-4b41-ad58-d64485ea7169
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
IUPAC Name 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H36O4/c1-6-7-15-29-22-16-21(26)23(27)20(24(22)28)11-10-17(2)12-14-25(5)13-8-9-18(3)19(25)4/h10,16,18,27H,4,6-9,11-15H2,1-3,5H3/b17-10+/t18-,25-/m1/s1
InChI Key SNRIAYKUIORQGQ-FFGWGYDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O4
Molecular Weight 400.50 g/mol
Exact Mass 400.26135963 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.4934 49.34%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8810 88.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6182 61.82%
BSEP inhibitior + 0.9319 93.19%
P-glycoprotein inhibitior + 0.6061 60.61%
P-glycoprotein substrate - 0.5855 58.55%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.6561 65.61%
CYP2C9 inhibition - 0.8231 82.31%
CYP2C19 inhibition - 0.8075 80.75%
CYP2D6 inhibition - 0.9038 90.38%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition + 0.5793 57.93%
CYP inhibitory promiscuity - 0.8772 87.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9323 93.23%
Carcinogenicity (trinary) Non-required 0.6212 62.12%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8281 82.81%
Skin irritation - 0.6227 62.27%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4365 43.65%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5672 56.72%
skin sensitisation - 0.8172 81.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.4804 48.04%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding - 0.4828 48.28%
Androgen receptor binding + 0.8685 86.85%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding + 0.6070 60.70%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.8218 82.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9971 99.71%

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 98.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.04% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.49% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.62% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.90% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.53% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 89.21% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.95% 95.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.56% 96.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 87.15% 95.52%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.06% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.23% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.76% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.68% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.58% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.23% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 85.16% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.42% 100.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.72% 92.68%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.60% 91.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.55% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.10% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.02% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.30% 90.71%

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 10001072
LOTUS LTS0244081
wikiData Q105256644