2,2,6,8-Tetramethyltetracyclo[6.2.1.01,6.07,9]undecane-10,11-diol

Details

• Internal ID: a96ff298-1c60-4105-9220-23dda61e20ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,2,6,8-tetramethyltetracyclo[6.2.1.01,6.07,9]undecane-10,11-diol
• SMILES (Canonical): CC1(CCCC2(C13C(C4C2C4(C3O)C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C13C(C4C2C4(C3O)C)O)C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)9-8-10(16)15(12,13)11(17)14(8,9)4/h8-11,16-17H,5-7H2,1-4H3
• InChI Key: XFVBOMZXKSHUFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6923	69.23%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6087	60.87%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9318	93.18%
P-glycoprotein substrate	-	0.8773	87.73%
CYP3A4 substrate	+	0.5084	50.84%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.6716	67.16%
CYP3A4 inhibition	-	0.9024	90.24%
CYP2C9 inhibition	-	0.6978	69.78%
CYP2C19 inhibition	-	0.7688	76.88%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	+	0.5745	57.45%
CYP2C8 inhibition	-	0.9463	94.63%
CYP inhibitory promiscuity	-	0.6475	64.75%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.7052	70.52%
Skin irritation	+	0.5071	50.71%
Skin corrosion	-	0.8620	86.20%
Ames mutagenesis	-	0.6964	69.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6234	62.34%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5604	56.04%
skin sensitisation	-	0.5576	55.76%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6993	69.93%
Acute Oral Toxicity (c)	III	0.5843	58.43%
Estrogen receptor binding	-	0.5476	54.76%
Androgen receptor binding	+	0.6522	65.22%
Thyroid receptor binding	-	0.5820	58.20%
Glucocorticoid receptor binding	-	0.7108	71.08%
Aromatase binding	-	0.5278	52.78%
PPAR gamma	-	0.6533	65.33%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9319	93.19%

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	94.10%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.36%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.69%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.43%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.74%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.03%	95.56%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 73235295
• LOTUS: LTS0203488
• wikiData: Q105327315