(1R,3R,4S,7S,8S,9R,11S,12R)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecane-3,11,12-triol

Details

• Internal ID: cfd0b6bd-18b8-45a4-ab14-c6a0fc1300ea
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,3R,4S,7S,8S,9R,11S,12R)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecane-3,11,12-triol
• InChI: InChI=1S/C16H28O5/c1-8-6-9(17)11-14(2,3)13(18)15(4)7-21-12(20-5)10(8)16(11,15)19/h8-13,17-19H,6-7H2,1-5H3/t8-,9+,10-,11+,12+,13-,15+,16+/m1/s1
• InChI Key: YZXINJQTAMWFKM-WOXPEXSXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₅
• Molecular Weight: 300.39 g/mol
• Exact Mass: 300.19367399 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7954	79.54%
Caco-2	-	0.5459	54.59%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4876	48.76%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9462	94.62%
P-glycoprotein inhibitior	-	0.8888	88.88%
P-glycoprotein substrate	-	0.6940	69.40%
CYP3A4 substrate	+	0.6230	62.30%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.8426	84.26%
CYP2C9 inhibition	-	0.7817	78.17%
CYP2C19 inhibition	-	0.8228	82.28%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.7280	72.80%
CYP2C8 inhibition	-	0.7399	73.99%
CYP inhibitory promiscuity	-	0.8645	86.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8145	81.45%
Skin irritation	-	0.7937	79.37%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	+	0.6646	66.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5907	59.07%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8707	87.07%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.5190	51.90%
Estrogen receptor binding	+	0.5599	55.99%
Androgen receptor binding	+	0.5799	57.99%
Thyroid receptor binding	+	0.6817	68.17%
Glucocorticoid receptor binding	-	0.6169	61.69%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.6726	67.26%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.5344	53.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL241	Q14432	Phosphodiesterase 3A	95.95%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.69%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.64%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.33%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.87%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.91%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.89%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163059741
• LOTUS: LTS0252573
• wikiData: Q105369588