5-(2-Hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2-methylcyclohex-2-en-1-one

Details

• Internal ID: de15fcf0-18eb-4868-8ad7-d7515137eed6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C20H32O2/c1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18/h8,10-11,18,22H,6-7,9,12-14H2,1-5H3
• InChI Key: AAXYXPIEXPWADQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5485	54.85%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8009	80.09%
P-glycoprotein inhibitior	-	0.6768	67.68%
P-glycoprotein substrate	-	0.8101	81.01%
CYP3A4 substrate	+	0.5559	55.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.7994	79.94%
CYP2C9 inhibition	-	0.9116	91.16%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	-	0.8324	83.24%
CYP inhibitory promiscuity	-	0.9055	90.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.7229	72.29%
Skin irritation	+	0.6250	62.50%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5162	51.62%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.8608	86.08%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5625	56.25%
Acute Oral Toxicity (c)	III	0.8136	81.36%
Estrogen receptor binding	-	0.6120	61.20%
Androgen receptor binding	-	0.6810	68.10%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	-	0.5056	50.56%
Aromatase binding	-	0.5092	50.92%
PPAR gamma	+	0.8513	85.13%
Honey bee toxicity	-	0.7986	79.86%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9675	96.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	93.13%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.10%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.07%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.58%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.50%	92.08%
CHEMBL1937	Q92769	Histone deacetylase 2	83.21%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.68%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

• Croton linearis

Cross-Links

• PubChem: 72966016
• LOTUS: LTS0118832
• wikiData: Q104908443