Ustusorane E

Details

• Internal ID: 3f96522d-5e57-4e48-b903-6434c1136bb2
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 1-[7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]propan-2-ol
• InChI: InChI=1S/C15H22O4/c1-9(17)6-10-4-5-11-7-13(15(2,3)18)19-14(11)12(10)8-16/h4-5,9,13,16-18H,6-8H2,1-3H3
• InChI Key: VRJXHZFMWFCEBQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL1077463

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7238	72.38%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6956	69.56%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.9296	92.96%
P-glycoprotein substrate	-	0.8048	80.48%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4428	44.28%
CYP3A4 inhibition	-	0.7461	74.61%
CYP2C9 inhibition	-	0.7903	79.03%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.5179	51.79%
CYP2C8 inhibition	-	0.8113	81.13%
CYP inhibitory promiscuity	-	0.6645	66.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8496	84.96%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4296	42.96%
Micronuclear	-	0.8441	84.41%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	-	0.7658	76.58%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9032	90.32%
Acute Oral Toxicity (c)	III	0.5897	58.97%
Estrogen receptor binding	-	0.5251	52.51%
Androgen receptor binding	-	0.6024	60.24%
Thyroid receptor binding	+	0.6494	64.94%
Glucocorticoid receptor binding	+	0.5616	56.16%
Aromatase binding	-	0.7430	74.30%
PPAR gamma	+	0.7370	73.70%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.97%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.99%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.59%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.93%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.91%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.38%	89.62%
CHEMBL1977	P11473	Vitamin D receptor	81.81%	99.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44557648
• LOTUS: LTS0216440
• wikiData: Q77377350