5-Hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one

Details

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Internal ID e50b6750-7730-4e42-b418-5425756dbfb1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one
SMILES (Canonical) CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O
SMILES (Isomeric) CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O
InChI InChI=1S/C17H32O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h13-14,16-18,20H,3-12H2,1-2H3
InChI Key ONQQLFWDTJJQKU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H32O4
Molecular Weight 300.40 g/mol
Exact Mass 300.23005950 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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5-Hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one
5-HYDROXY-1-(4-HYDROXY-3-METHOXY-CYCLOHEXYL)DECAN-3-ONE
DTXSID00866683

2D Structure

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2D Structure of 5-Hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9764 97.64%
Caco-2 + 0.6530 65.30%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8649 86.49%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6992 69.92%
P-glycoprotein inhibitior - 0.8415 84.15%
P-glycoprotein substrate + 0.5852 58.52%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 0.8164 81.64%
CYP2D6 substrate - 0.7647 76.47%
CYP3A4 inhibition - 0.7797 77.97%
CYP2C9 inhibition - 0.8889 88.89%
CYP2C19 inhibition - 0.7928 79.28%
CYP2D6 inhibition - 0.8179 81.79%
CYP1A2 inhibition - 0.8099 80.99%
CYP2C8 inhibition - 0.6670 66.70%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7384 73.84%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8406 84.06%
Skin irritation - 0.6424 64.24%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5280 52.80%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5090 50.90%
skin sensitisation - 0.7408 74.08%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6691 66.91%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5593 55.93%
Acute Oral Toxicity (c) III 0.5412 54.12%
Estrogen receptor binding + 0.7150 71.50%
Androgen receptor binding - 0.6711 67.11%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding - 0.5200 52.00%
Aromatase binding - 0.7634 76.34%
PPAR gamma - 0.5397 53.97%
Honey bee toxicity - 0.8829 88.29%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5385 53.85%
Fish aquatic toxicity + 0.8980 89.80%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.82% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.34% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 91.06% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.88% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.31% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.55% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.29% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.44% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.28% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.09% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.79% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.20% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 86.96% 89.63%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.87% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 86.40% 98.03%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.64% 86.67%
CHEMBL5255 O00206 Toll-like receptor 4 84.89% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.62% 85.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.08% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.07% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.04% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 82.04% 97.79%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.53% 98.33%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.13% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.04% 92.86%

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.
Aframomum melegueta
Laurus nobilis
Zingiber officinale

Cross-Links

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PubChem 42675
LOTUS LTS0255317
wikiData Q105195036