5-(Hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Details

• Internal ID: 335cbe9f-bb29-491e-9113-53ca12edfb2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 5-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• InChI: InChI=1S/C11H20O2/c1-10(2)8-4-9(13)11(10,3)5-7(8)6-12/h7-9,12-13H,4-6H2,1-3H3
• InChI Key: XWJAHYVMRGUXIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.5466	54.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5089	50.89%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9495	94.95%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9225	92.25%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	-	0.5312	53.12%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.8562	85.62%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8834	88.34%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	-	0.7573	75.73%
CYP2C8 inhibition	-	0.9435	94.35%
CYP inhibitory promiscuity	-	0.9144	91.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.7017	70.17%
Eye corrosion	-	0.9633	96.33%
Eye irritation	+	0.6697	66.97%
Skin irritation	-	0.7118	71.18%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7522	75.22%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5239	52.39%
skin sensitisation	+	0.5101	51.01%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	III	0.7976	79.76%
Estrogen receptor binding	-	0.7664	76.64%
Androgen receptor binding	-	0.5635	56.35%
Thyroid receptor binding	-	0.8091	80.91%
Glucocorticoid receptor binding	-	0.7810	78.10%
Aromatase binding	-	0.7864	78.64%
PPAR gamma	-	0.8595	85.95%
Honey bee toxicity	-	0.8437	84.37%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8582	85.82%

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	96.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.04%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.08%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	89.47%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.44%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.74%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.42%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.14%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.58%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.20%	91.11%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 130142725
• LOTUS: LTS0222572
• wikiData: Q105343435