Ustusorane A

Details

• Internal ID: feb4d464-7d83-4e17-815b-7eb921779ad7
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 7-(hydroxymethyl)-6-(2-hydroxypropyl)-2-propan-2-ylidene-1-benzofuran-3-one
• InChI: InChI=1S/C15H18O4/c1-8(2)14-13(18)11-5-4-10(6-9(3)17)12(7-16)15(11)19-14/h4-5,9,16-17H,6-7H2,1-3H3
• InChI Key: FYUKKVDWTSHXKN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL1077457

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6654	66.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7443	74.43%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.7412	74.12%
OCT2 inhibitior	-	0.9064	90.64%
BSEP inhibitior	-	0.7684	76.84%
P-glycoprotein inhibitior	-	0.9258	92.58%
P-glycoprotein substrate	-	0.8322	83.22%
CYP3A4 substrate	-	0.5683	56.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8076	80.76%
CYP3A4 inhibition	-	0.6353	63.53%
CYP2C9 inhibition	-	0.6379	63.79%
CYP2C19 inhibition	-	0.5140	51.40%
CYP2D6 inhibition	-	0.8093	80.93%
CYP1A2 inhibition	+	0.7314	73.14%
CYP2C8 inhibition	-	0.9246	92.46%
CYP inhibitory promiscuity	+	0.5941	59.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5444	54.44%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.5228	52.28%
Skin irritation	-	0.7361	73.61%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7028	70.28%
Micronuclear	-	0.6819	68.19%
Hepatotoxicity	+	0.5037	50.37%
skin sensitisation	-	0.6552	65.52%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5112	51.12%
Acute Oral Toxicity (c)	III	0.5170	51.70%
Estrogen receptor binding	+	0.5304	53.04%
Androgen receptor binding	-	0.6026	60.26%
Thyroid receptor binding	-	0.6411	64.11%
Glucocorticoid receptor binding	+	0.5492	54.92%
Aromatase binding	-	0.5337	53.37%
PPAR gamma	+	0.6206	62.06%
Honey bee toxicity	-	0.8229	82.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.59%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.57%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.48%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44557644
• LOTUS: LTS0206464
• wikiData: Q77517651