2,5-Dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]heptan-2-ol

Details

• Internal ID: 0c037abb-62c5-40a6-84e9-4e9e9db8b609
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2,5-dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]heptan-2-ol
• SMILES (Canonical): CC(=CCCC1(CCC(C2C1C2)(C)O)C)C
• SMILES (Isomeric): CC(=CCCC1(CCC(C2C1C2)(C)O)C)C
• InChI: InChI=1S/C15H26O/c1-11(2)6-5-7-14(3)8-9-15(4,16)13-10-12(13)14/h6,12-13,16H,5,7-10H2,1-4H3
• InChI Key: PFCPCHNLDBDZOS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.9068	90.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5123	51.23%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6962	69.62%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.8137	81.37%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	+	0.5024	50.24%
CYP2D6 substrate	-	0.7533	75.33%
CYP3A4 inhibition	-	0.8465	84.65%
CYP2C9 inhibition	-	0.6658	66.58%
CYP2C19 inhibition	-	0.7340	73.40%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.7417	74.17%
CYP2C8 inhibition	-	0.9253	92.53%
CYP inhibitory promiscuity	-	0.8462	84.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9537	95.37%
Eye irritation	+	0.6020	60.20%
Skin irritation	+	0.6538	65.38%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5392	53.92%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5229	52.29%
skin sensitisation	+	0.7639	76.39%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4618	46.18%
Acute Oral Toxicity (c)	III	0.8240	82.40%
Estrogen receptor binding	-	0.7423	74.23%
Androgen receptor binding	-	0.7653	76.53%
Thyroid receptor binding	+	0.5213	52.13%
Glucocorticoid receptor binding	-	0.4900	49.00%
Aromatase binding	-	0.6898	68.98%
PPAR gamma	-	0.7458	74.58%
Honey bee toxicity	-	0.7704	77.04%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9534	95.34%

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	93.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.32%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.44%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.64%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.59%	85.30%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.49%	95.50%
CHEMBL233	P35372	Mu opioid receptor	81.11%	97.93%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.39%	97.50%

Plants that contains it

• Marchantia chenopoda

Cross-Links

• PubChem: 85361278
• LOTUS: LTS0223542
• wikiData: Q105207632