2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,3-diol

Details

• Internal ID: 0b414df1-e042-4a7e-900b-b4846fed253f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: 2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,3-diol
• SMILES (Canonical): CC1(C2CCC3(CCC(C(C3(C2)O1)(C)O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(CCC(C(C3(C2)O1)(C)O)O)C)C
• InChI: InChI=1S/C15H26O3/c1-12(2)10-5-7-13(3)8-6-11(16)14(4,17)15(13,9-10)18-12/h10-11,16-17H,5-9H2,1-4H3
• InChI Key: QDZQKRSRABUOAX-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): 49.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• 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	+	0.9830	98.30%
Caco-2	+	0.7123	71.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5619	56.19%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9201	92.01%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.9225	92.25%
CYP3A4 substrate	+	0.5626	56.26%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.7553	75.53%
CYP3A4 inhibition	-	0.8711	87.11%
CYP2C9 inhibition	-	0.7745	77.45%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.9567	95.67%
CYP1A2 inhibition	-	0.6908	69.08%
CYP2C8 inhibition	-	0.8936	89.36%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.9879	98.79%
Eye irritation	+	0.5754	57.54%
Skin irritation	-	0.5838	58.38%
Skin corrosion	-	0.8960	89.60%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5853	58.53%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6818	68.18%
skin sensitisation	-	0.7793	77.93%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5459	54.59%
Acute Oral Toxicity (c)	III	0.4538	45.38%
Estrogen receptor binding	-	0.5135	51.35%
Androgen receptor binding	+	0.6174	61.74%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.5743	57.43%
Aromatase binding	+	0.6001	60.01%
PPAR gamma	-	0.6993	69.93%
Honey bee toxicity	-	0.9216	92.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9286	92.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.05%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	86.61%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.34%	95.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.16%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.05%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	84.38%	90.17%
CHEMBL1871	P10275	Androgen Receptor	83.89%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.51%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Maytenus boaria

Cross-Links

• PubChem: 73098020
• LOTUS: LTS0264071
• wikiData: Q105219066