1,7-Bis(hydroxymethyl)-7-methylbicyclo[2.2.1]heptan-2-ol

Details

• Internal ID: 87cdc6b3-fd61-4a22-a5ff-e57bdeedfb8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1,7-bis(hydroxymethyl)-7-methylbicyclo[2.2.1]heptan-2-ol
• InChI: InChI=1S/C10H18O3/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7-8,11-13H,2-6H2,1H3
• InChI Key: KYGHXTWAOGWUPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.4910	49.10%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5798	57.98%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7460	74.60%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9040	90.40%
CYP3A4 substrate	+	0.5435	54.35%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.9463	94.63%
CYP2C9 inhibition	-	0.7850	78.50%
CYP2C19 inhibition	-	0.8624	86.24%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.9237	92.37%
CYP inhibitory promiscuity	-	0.9601	96.01%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9843	98.43%
Eye irritation	+	0.8830	88.30%
Skin irritation	-	0.6372	63.72%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6848	68.48%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5820	58.20%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4601	46.01%
Acute Oral Toxicity (c)	III	0.7143	71.43%
Estrogen receptor binding	-	0.6577	65.77%
Androgen receptor binding	-	0.5262	52.62%
Thyroid receptor binding	-	0.8277	82.77%
Glucocorticoid receptor binding	-	0.8277	82.77%
Aromatase binding	-	0.7561	75.61%
PPAR gamma	-	0.8195	81.95%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6522	65.22%

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	95.16%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.12%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.59%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.72%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	85.38%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	84.75%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.53%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.46%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.98%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.48%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.32%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	81.99%	90.17%

Plants that contains it

• Florestina tripteris

Cross-Links

• PubChem: 14020150
• LOTUS: LTS0273036
• wikiData: Q105147709