3-Hydroxy-4-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

Details

• Internal ID: 8009b91d-c30d-4a1f-983f-52f5461fc07b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3-hydroxy-4-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• InChI: InChI=1S/C10H16O3/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6,8,11,13H,3-5H2,1-2H3
• InChI Key: FGYKCTBCCDITGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 3
• 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	+	0.9646	96.46%
Caco-2	-	0.5718	57.18%
Blood Brain Barrier	+	0.6597	65.97%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7879	78.79%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9133	91.33%
P-glycoprotein inhibitior	-	0.9804	98.04%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8035	80.35%
CYP3A4 inhibition	-	0.9624	96.24%
CYP2C9 inhibition	-	0.5681	56.81%
CYP2C19 inhibition	-	0.8668	86.68%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7405	74.05%
CYP2C8 inhibition	-	0.9813	98.13%
CYP inhibitory promiscuity	-	0.9250	92.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9323	93.23%
Carcinogenicity (trinary)	Non-required	0.7024	70.24%
Eye corrosion	-	0.9773	97.73%
Eye irritation	+	0.8999	89.99%
Skin irritation	-	0.6972	69.72%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7640	76.40%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5603	56.03%
skin sensitisation	-	0.7303	73.03%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5654	56.54%
Acute Oral Toxicity (c)	III	0.7274	72.74%
Estrogen receptor binding	-	0.7439	74.39%
Androgen receptor binding	-	0.5257	52.57%
Thyroid receptor binding	-	0.7969	79.69%
Glucocorticoid receptor binding	-	0.7774	77.74%
Aromatase binding	-	0.7746	77.46%
PPAR gamma	-	0.7262	72.62%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8643	86.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.39%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.11%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	83.38%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.10%	95.93%

Plants that contains it

• Florestina tripteris

Cross-Links

• PubChem: 14020152
• LOTUS: LTS0191769
• wikiData: Q104995134