Jbir-138

Details

• Internal ID: 2491b397-cce4-4229-a6f9-5f2bbd75105f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 4-[(4,7-dimethyl-1,6-dioxo-3,3a,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7-yl)methoxy]-4-oxobutanoic acid
• InChI: InChI=1S/C19H24O7/c1-11-8-13(20)16-18(2,10-26-15(23)5-4-14(21)22)6-3-7-19(16)12(11)9-25-17(19)24/h8,12,16H,3-7,9-10H2,1-2H3,(H,21,22)
• InChI Key: HHZSTRYAWAJBLU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 6
• 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	+	0.9930	99.30%
Caco-2	-	0.5885	58.85%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8314	83.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5691	56.91%
BSEP inhibitior	+	0.6343	63.43%
P-glycoprotein inhibitior	-	0.6039	60.39%
P-glycoprotein substrate	-	0.7041	70.41%
CYP3A4 substrate	+	0.6085	60.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9091	90.91%
CYP3A4 inhibition	-	0.6844	68.44%
CYP2C9 inhibition	-	0.8342	83.42%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.9040	90.40%
CYP2C8 inhibition	-	0.6207	62.07%
CYP inhibitory promiscuity	-	0.8899	88.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6247	62.47%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.6432	64.32%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5505	55.05%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5185	51.85%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9026	90.26%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	+	0.8786	87.86%
Androgen receptor binding	+	0.6081	60.81%
Thyroid receptor binding	+	0.6394	63.94%
Glucocorticoid receptor binding	+	0.8592	85.92%
Aromatase binding	+	0.6405	64.05%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.8516	85.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.90%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.27%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.20%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.26%	92.50%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.57%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.31%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77985517
• LOTUS: LTS0261857
• wikiData: Q104167888