6-(1-Hydroxy-4-methylpent-3-enyl)-6-methyl-4-methylidenebicyclo[3.1.1]heptan-1-ol

Details

• Internal ID: bbfac0d3-6976-41da-b517-5f519dc99a13
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6-(1-hydroxy-4-methylpent-3-enyl)-6-methyl-4-methylidenebicyclo[3.1.1]heptan-1-ol
• SMILES (Canonical): CC(=CCC(C1(C2CC1(CCC2=C)O)C)O)C
• SMILES (Isomeric): CC(=CCC(C1(C2CC1(CCC2=C)O)C)O)C
• InChI: InChI=1S/C15H24O2/c1-10(2)5-6-13(16)14(4)12-9-15(14,17)8-7-11(12)3/h5,12-13,16-17H,3,6-9H2,1-2,4H3
• InChI Key: ASWZAXPFBDEXHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.6037	60.37%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4819	48.19%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9172	91.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7162	71.62%
P-glycoprotein inhibitior	-	0.9528	95.28%
P-glycoprotein substrate	-	0.7936	79.36%
CYP3A4 substrate	+	0.5595	55.95%
CYP2C9 substrate	-	0.7690	76.90%
CYP2D6 substrate	-	0.7755	77.55%
CYP3A4 inhibition	-	0.8415	84.15%
CYP2C9 inhibition	-	0.7765	77.65%
CYP2C19 inhibition	-	0.5499	54.99%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.8925	89.25%
CYP inhibitory promiscuity	-	0.7339	73.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6334	63.34%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5866	58.66%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5248	52.48%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7933	79.33%
Acute Oral Toxicity (c)	I	0.4333	43.33%
Estrogen receptor binding	-	0.5235	52.35%
Androgen receptor binding	-	0.5851	58.51%
Thyroid receptor binding	-	0.6627	66.27%
Glucocorticoid receptor binding	-	0.5094	50.94%
Aromatase binding	-	0.6013	60.13%
PPAR gamma	-	0.4926	49.26%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9740	97.40%

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	94.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.24%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL1977	P11473	Vitamin D receptor	83.20%	99.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.64%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	82.45%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74413151
• LOTUS: LTS0017142
• wikiData: Q103816398