(2,11-Dihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl) acetate

Details

• Internal ID: ebfd1cca-0943-478e-8cfb-1504ea2b53f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,11-dihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl) acetate
• InChI: InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)7-11(19)13(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3
• InChI Key: GSDZRFYWOYTOSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• 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	+	0.9616	96.16%
Caco-2	+	0.5386	53.86%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6469	64.69%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9056	90.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8919	89.19%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.7225	72.25%
CYP3A4 substrate	+	0.6503	65.03%
CYP2C9 substrate	-	0.8254	82.54%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.8593	85.93%
CYP2C9 inhibition	-	0.8466	84.66%
CYP2C19 inhibition	-	0.8703	87.03%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.8061	80.61%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.9559	95.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.5639	56.39%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6582	65.82%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.7473	74.73%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7117	71.17%
Acute Oral Toxicity (c)	I	0.3543	35.43%
Estrogen receptor binding	+	0.8283	82.83%
Androgen receptor binding	+	0.5972	59.72%
Thyroid receptor binding	+	0.6585	65.85%
Glucocorticoid receptor binding	+	0.5413	54.13%
Aromatase binding	-	0.6054	60.54%
PPAR gamma	-	0.5591	55.91%
Honey bee toxicity	-	0.7400	74.00%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9146	91.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.07%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.17%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	89.48%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.57%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.25%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.99%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.57%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.38%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.01%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73807568
• LOTUS: LTS0170554
• wikiData: Q105017058