1-Hydroxymethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one

Details

• Internal ID: 62c10fa4-6583-46b0-b488-f2ea151be507
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES (Canonical): CC1(C2CCC1(C(=O)C2)CO)C
• SMILES (Isomeric): CC1(C2CCC1(C(=O)C2)CO)C
• InChI: InChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3
• InChI Key: SJTUMRJEPINXFC-UHFFFAOYSA-N
• Popularity: 7 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): 37.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 107243-99-2
• 1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SCHEMBL7520016
• DTXSID50341379
• SJTUMRJEPINXFC-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6702	67.02%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7666	76.66%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9223	92.23%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8152	81.52%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.7996	79.96%
CYP2C19 inhibition	-	0.8814	88.14%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.7864	78.64%
CYP2C8 inhibition	-	0.9731	97.31%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9499	94.99%
Eye irritation	+	0.9736	97.36%
Skin irritation	-	0.6770	67.70%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.8654	86.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6331	63.31%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	-	0.5863	58.63%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.7902	79.02%
Estrogen receptor binding	-	0.9043	90.43%
Androgen receptor binding	-	0.6127	61.27%
Thyroid receptor binding	-	0.8766	87.66%
Glucocorticoid receptor binding	-	0.9079	90.79%
Aromatase binding	-	0.7721	77.21%
PPAR gamma	-	0.8533	85.33%
Honey bee toxicity	-	0.9525	95.25%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7464	74.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.05%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.55%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.65%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.08%	98.03%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 572679
• NPASS: NPC142099