Ro09-1549

Details

• Internal ID: 19d5c51e-80c2-407c-aff2-f9ac30d0b57c
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxyoxan-3-ol
• InChI: InChI=1S/C16H26O3/c1-4-5-6-7-8-9-10-13(2)16-15(17)14(18-3)11-12-19-16/h6-10,14-17H,4-5,11-12H2,1-3H3/b7-6+,9-8+,13-10+
• InChI Key: SWVKIDOURUGSMO-NRWMFWRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9566	95.66%
Caco-2	+	0.8971	89.71%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7330	73.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7348	73.48%
P-glycoprotein inhibitior	-	0.8201	82.01%
P-glycoprotein substrate	-	0.7137	71.37%
CYP3A4 substrate	+	0.5999	59.99%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7647	76.47%
CYP3A4 inhibition	-	0.8212	82.12%
CYP2C9 inhibition	-	0.8639	86.39%
CYP2C19 inhibition	-	0.6201	62.01%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.7129	71.29%
CYP2C8 inhibition	-	0.7728	77.28%
CYP inhibitory promiscuity	-	0.6815	68.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.7027	70.27%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7765	77.65%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7615	76.15%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4768	47.68%
Acute Oral Toxicity (c)	III	0.7126	71.26%
Estrogen receptor binding	+	0.5696	56.96%
Androgen receptor binding	-	0.7021	70.21%
Thyroid receptor binding	-	0.5250	52.50%
Glucocorticoid receptor binding	-	0.5886	58.86%
Aromatase binding	-	0.6644	66.44%
PPAR gamma	-	0.6877	68.77%
Honey bee toxicity	-	0.8464	84.64%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5323	53.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.91%	97.47%
CHEMBL226	P30542	Adenosine A1 receptor	88.76%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.86%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.36%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.53%	92.88%
CHEMBL1871	P10275	Androgen Receptor	81.01%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.94%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	80.48%	98.59%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584528
• LOTUS: LTS0188880
• wikiData: Q77370873