(1S,2S,4S,7S)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol

Details

• Internal ID: d63d10cf-6c8e-43cf-838a-8f3ce6699c85
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2S,4S,7S)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC12CCC(C1(C)CO)CC2O
• SMILES (Isomeric): C[C@]12CC[C@H]([C@]1(C)CO)C[C@@H]2O
• InChI: InChI=1S/C10H18O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1
• InChI Key: NMQKRFRZSBQYQF-QEYWKRMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.17
• 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	+	0.9921	99.21%
Caco-2	+	0.7247	72.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5105	51.05%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.8985	89.85%
P-glycoprotein inhibitior	-	0.9792	97.92%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	+	0.5298	52.98%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.8754	87.54%
CYP2C9 inhibition	-	0.8471	84.71%
CYP2C19 inhibition	-	0.9272	92.72%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.5799	57.99%
CYP2C8 inhibition	-	0.9146	91.46%
CYP inhibitory promiscuity	-	0.9373	93.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.8863	88.63%
Skin irritation	-	0.6725	67.25%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6951	69.51%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5501	55.01%
skin sensitisation	-	0.5830	58.30%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.8664	86.64%
Estrogen receptor binding	-	0.7448	74.48%
Androgen receptor binding	-	0.6239	62.39%
Thyroid receptor binding	-	0.8114	81.14%
Glucocorticoid receptor binding	-	0.8482	84.82%
Aromatase binding	-	0.7623	76.23%
PPAR gamma	-	0.8211	82.11%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7373	73.73%

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	95.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.84%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.29%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.14%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	84.89%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.82%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.69%	98.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	81.67%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.62%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.49%	89.05%

Plants that contains it

• Ichthyothere terminalis

Cross-Links

• PubChem: 131177179
• LOTUS: LTS0221819
• wikiData: Q105181917