2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecane-5,8,11-triol

Details

• Internal ID: 70efa3c9-76f5-4190-87fa-b7f99e2efbb8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-5,8,11-triol
• SMILES (Canonical): CC1(C(CCC2(C3C1C(C2(CC3O)C)O)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C3C1C(C2(CC3O)C)O)C)O)C
• InChI: InChI=1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3
• InChI Key: XFKGEQRMYJCXFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.4906	49.06%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5676	56.76%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9468	94.68%
P-glycoprotein inhibitior	-	0.9445	94.45%
P-glycoprotein substrate	-	0.9054	90.54%
CYP3A4 substrate	-	0.5113	51.13%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.6695	66.95%
CYP3A4 inhibition	-	0.9175	91.75%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.9126	91.26%
CYP2D6 inhibition	-	0.9688	96.88%
CYP1A2 inhibition	-	0.6463	64.63%
CYP2C8 inhibition	-	0.8754	87.54%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6683	66.83%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.6437	64.37%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6252	62.52%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5834	58.34%
skin sensitisation	+	0.4727	47.27%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7151	71.51%
Acute Oral Toxicity (c)	III	0.6398	63.98%
Estrogen receptor binding	-	0.5361	53.61%
Androgen receptor binding	+	0.5779	57.79%
Thyroid receptor binding	-	0.5485	54.85%
Glucocorticoid receptor binding	-	0.4661	46.61%
Aromatase binding	-	0.4944	49.44%
PPAR gamma	-	0.7853	78.53%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9400	94.00%

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	94.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.15%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.49%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.18%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	81.21%	95.93%
CHEMBL1871	P10275	Androgen Receptor	80.36%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	80.24%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162914790
• LOTUS: LTS0096162
• wikiData: Q104200929