2-(Hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol

Details

• Internal ID: 324e065e-cc92-45e6-bcac-640211d83026
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol
• InChI: InChI=1S/C10H16O2/c1-10(2)7-4-3-6(5-11)8(10)9(7)12/h3,7-9,11-12H,4-5H2,1-2H3
• InChI Key: WGBYBEXDMHHOOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.94
• 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	+	0.9920	99.20%
Caco-2	-	0.6172	61.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5823	58.23%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.9472	94.72%
P-glycoprotein inhibitior	-	0.9750	97.50%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	-	0.8066	80.66%
CYP2D6 substrate	-	0.7690	76.90%
CYP3A4 inhibition	-	0.6984	69.84%
CYP2C9 inhibition	-	0.6414	64.14%
CYP2C19 inhibition	+	0.5051	50.51%
CYP2D6 inhibition	-	0.8258	82.58%
CYP1A2 inhibition	-	0.6767	67.67%
CYP2C8 inhibition	-	0.9444	94.44%
CYP inhibitory promiscuity	+	0.5088	50.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.5670	56.70%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5783	57.83%
Micronuclear	-	0.8051	80.51%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5295	52.95%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.7648	76.48%
Estrogen receptor binding	-	0.8986	89.86%
Androgen receptor binding	-	0.6454	64.54%
Thyroid receptor binding	-	0.8769	87.69%
Glucocorticoid receptor binding	-	0.8093	80.93%
Aromatase binding	-	0.8957	89.57%
PPAR gamma	-	0.8410	84.10%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9457	94.57%

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	97.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.81%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.79%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.87%	97.79%

Plants that contains it

• Artemisia suksdorfii

Cross-Links

• PubChem: 101417761
• LOTUS: LTS0109349
• wikiData: Q105304335