Wutaiensol methyl ether

Details

• Internal ID: a63833c0-d652-4012-b416-39a4a6982c80
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-[(2S)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C(=CC(=C2)C=CCOC)OC)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(O1)C(=CC(=C2)/C=C/COC)OC)O
• InChI: InChI=1S/C16H22O4/c1-16(2,17)14-10-12-8-11(6-5-7-18-3)9-13(19-4)15(12)20-14/h5-6,8-9,14,17H,7,10H2,1-4H3/b6-5+/t14-/m0/s1
• InChI Key: RDQDDJJMYGWMFO-GJBLVYBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.9138	91.38%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6974	69.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7534	75.34%
P-glycoprotein inhibitior	-	0.8726	87.26%
P-glycoprotein substrate	-	0.8210	82.10%
CYP3A4 substrate	+	0.5548	55.48%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.6634	66.34%
CYP3A4 inhibition	+	0.5466	54.66%
CYP2C9 inhibition	-	0.6313	63.13%
CYP2C19 inhibition	-	0.6051	60.51%
CYP2D6 inhibition	-	0.8178	81.78%
CYP1A2 inhibition	+	0.6085	60.85%
CYP2C8 inhibition	-	0.5941	59.41%
CYP inhibitory promiscuity	-	0.6757	67.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5356	53.56%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.6226	62.26%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3762	37.62%
Micronuclear	-	0.7319	73.19%
Hepatotoxicity	-	0.5373	53.73%
skin sensitisation	-	0.5824	58.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7485	74.85%
Acute Oral Toxicity (c)	III	0.6045	60.45%
Estrogen receptor binding	+	0.8250	82.50%
Androgen receptor binding	-	0.5946	59.46%
Thyroid receptor binding	+	0.7383	73.83%
Glucocorticoid receptor binding	+	0.6989	69.89%
Aromatase binding	+	0.6671	66.71%
PPAR gamma	+	0.6538	65.38%
Honey bee toxicity	-	0.8415	84.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8824	88.24%

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	97.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.08%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.68%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.64%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.67%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.62%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.81%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.27%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.10%	89.50%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.05%	98.00%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 102394895
• LOTUS: LTS0050588
• wikiData: Q105234395