4-(7-Hydroxy-6-methylhepta-1,5-dien-2-yl)-1-methylcyclohexan-1-ol

Details

• Internal ID: d30316d6-3b8d-4d3c-af2b-7f97614d8633
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(7-hydroxy-6-methylhepta-1,5-dien-2-yl)-1-methylcyclohexan-1-ol
• InChI: InChI=1S/C15H26O2/c1-12(11-16)5-4-6-13(2)14-7-9-15(3,17)10-8-14/h5,14,16-17H,2,4,6-11H2,1,3H3
• InChI Key: BWQLMOGBKVQMOL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.7831	78.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5240	52.40%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6385	63.85%
BSEP inhibitior	-	0.7815	78.15%
P-glycoprotein inhibitior	-	0.9498	94.98%
P-glycoprotein substrate	-	0.8437	84.37%
CYP3A4 substrate	+	0.5715	57.15%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6544	65.44%
CYP2C9 inhibition	-	0.8401	84.01%
CYP2C19 inhibition	-	0.8217	82.17%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.8688	86.88%
CYP inhibitory promiscuity	-	0.8632	86.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6590	65.90%
Eye corrosion	-	0.9532	95.32%
Eye irritation	-	0.4897	48.97%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.7607	76.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.4634	46.34%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6165	61.65%
skin sensitisation	+	0.6574	65.74%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5615	56.15%
Acute Oral Toxicity (c)	III	0.8864	88.64%
Estrogen receptor binding	-	0.6279	62.79%
Androgen receptor binding	-	0.7042	70.42%
Thyroid receptor binding	-	0.4879	48.79%
Glucocorticoid receptor binding	+	0.7173	71.73%
Aromatase binding	-	0.5694	56.94%
PPAR gamma	+	0.7118	71.18%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9120	91.20%

Targets

Proven Targets:

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	96.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	87.36%	94.75%
CHEMBL233	P35372	Mu opioid receptor	87.32%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.23%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.44%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	81.07%	95.38%
CHEMBL2581	P07339	Cathepsin D	81.02%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	80.81%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 72824224
• LOTUS: LTS0249375
• wikiData: Q104947527