2-Methoxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol

Details

• Internal ID: 07b6a5f8-5079-4237-8b1b-0834248478af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methoxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol
• SMILES (Canonical): CC(CCC=C(C)C)C1CC(C(C=C1)(C)OC)O
• SMILES (Isomeric): CC(CCC=C(C)C)C1CC(C(C=C1)(C)OC)O
• InChI: InChI=1S/C16H28O2/c1-12(2)7-6-8-13(3)14-9-10-16(4,18-5)15(17)11-14/h7,9-10,13-15,17H,6,8,11H2,1-5H3
• InChI Key: VOKBZUGZXUGZLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8857	88.57%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6590	65.90%
P-glycoprotein inhibitior	-	0.9450	94.50%
P-glycoprotein substrate	-	0.7880	78.80%
CYP3A4 substrate	+	0.5488	54.88%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.7408	74.08%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.8015	80.15%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.9006	90.06%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.9097	90.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8171	81.71%
Carcinogenicity (trinary)	Non-required	0.6777	67.77%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.9057	90.57%
Skin irritation	+	0.5519	55.19%
Skin corrosion	-	0.9835	98.35%
Ames mutagenesis	-	0.6591	65.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.3907	39.07%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5253	52.53%
skin sensitisation	+	0.7487	74.87%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5583	55.83%
Acute Oral Toxicity (c)	III	0.8528	85.28%
Estrogen receptor binding	-	0.7495	74.95%
Androgen receptor binding	-	0.6846	68.46%
Thyroid receptor binding	+	0.5767	57.67%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	-	0.7644	76.44%
PPAR gamma	-	0.6076	60.76%
Honey bee toxicity	-	0.7102	71.02%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8667	86.67%

Targets

Proven Targets:

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	96.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.45%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.50%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.58%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.98%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.60%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.25%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.34%	91.07%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.93%	93.56%

Plants that contains it

• Calea jamaicensis

Cross-Links

• PubChem: 162877372
• LOTUS: LTS0275772
• wikiData: Q105290227