2-[4-(Hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol

Details

• Internal ID: 235b41e5-3c87-41a1-8d6f-56bb28580382
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[4-(hydroxymethyl)cyclohexyl]-6-methylhept-5-en-2-ol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC(CC1)CO)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC(CC1)CO)O)C
• InChI: InChI=1S/C15H28O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5,13-14,16-17H,4,6-11H2,1-3H3
• InChI Key: HRLGIVKHHDZZSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.28
• 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	+	0.9915	99.15%
Caco-2	+	0.6929	69.29%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5102	51.02%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7093	70.93%
BSEP inhibitior	-	0.5796	57.96%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8806	88.06%
CYP3A4 substrate	-	0.5384	53.84%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.8897	88.97%
CYP1A2 inhibition	-	0.8290	82.90%
CYP2C8 inhibition	-	0.8934	89.34%
CYP inhibitory promiscuity	-	0.7096	70.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9413	94.13%
Eye irritation	-	0.4794	47.94%
Skin irritation	-	0.7250	72.50%
Skin corrosion	-	0.9856	98.56%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5291	52.91%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6017	60.17%
skin sensitisation	+	0.7934	79.34%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.8475	84.75%
Estrogen receptor binding	-	0.6230	62.30%
Androgen receptor binding	-	0.8977	89.77%
Thyroid receptor binding	+	0.5182	51.82%
Glucocorticoid receptor binding	+	0.6145	61.45%
Aromatase binding	-	0.5204	52.04%
PPAR gamma	-	0.5340	53.40%
Honey bee toxicity	-	0.8402	84.02%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8801	88.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.60%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	85.07%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.10%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.18%	91.03%

Plants that contains it

• Baccharis latifolia

Cross-Links

• PubChem: 14262637
• LOTUS: LTS0132296
• wikiData: Q105032718