(5E,8E)-10-hydroxy-6,10-dimethylundeca-5,8-dien-2-one

Details

• Internal ID: bbec8b3e-4fbf-44a4-b33a-179f4bd2c2e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (5E,8E)-10-hydroxy-6,10-dimethylundeca-5,8-dien-2-one
• SMILES (Canonical): CC(=O)CCC=C(C)CC=CC(C)(C)O
• SMILES (Isomeric): CC(=O)CC/C=C(\C)/C/C=C/C(C)(C)O
• InChI: InChI=1S/C13H22O2/c1-11(7-5-9-12(2)14)8-6-10-13(3,4)15/h6-7,10,15H,5,8-9H2,1-4H3/b10-6+,11-7+
• InChI Key: KBCMISIPASRHGQ-JMQWPVDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.9361	93.61%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6023	60.23%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4771	47.71%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9509	95.09%
CYP3A4 substrate	-	0.5508	55.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	-	0.8805	88.05%
CYP2C9 inhibition	-	0.8240	82.40%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	-	0.5976	59.76%
CYP2C8 inhibition	-	0.9334	93.34%
CYP inhibitory promiscuity	-	0.8046	80.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6436	64.36%
Eye corrosion	-	0.6768	67.68%
Eye irritation	+	0.8634	86.34%
Skin irritation	+	0.8077	80.77%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6774	67.74%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.8552	85.52%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.7751	77.51%
Estrogen receptor binding	-	0.9281	92.81%
Androgen receptor binding	-	0.9611	96.11%
Thyroid receptor binding	-	0.7945	79.45%
Glucocorticoid receptor binding	-	0.6630	66.30%
Aromatase binding	-	0.8686	86.86%
PPAR gamma	-	0.7875	78.75%
Honey bee toxicity	-	0.8764	87.64%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9106	91.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	87.68%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.23%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.37%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 92034349
• LOTUS: LTS0002798
• wikiData: Q105138106