4,8-Dihydroxy-3'-methylspiro[2,4-dihydronaphthalene-3,5'-furan]-1,2'-dione

Details

• Internal ID: fb75c389-635a-4a0d-be98-c273e8b00a81
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 4,8-dihydroxy-3'-methylspiro[2,4-dihydronaphthalene-3,5'-furan]-1,2'-dione
• InChI: InChI=1S/C14H12O5/c1-7-5-14(19-13(7)18)6-10(16)11-8(12(14)17)3-2-4-9(11)15/h2-5,12,15,17H,6H2,1H3
• InChI Key: WKHWQWGTSSQIRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.6246	62.46%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7949	79.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9256	92.56%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.7892	78.92%
CYP3A4 substrate	+	0.6220	62.20%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	+	0.6726	67.26%
CYP2C19 inhibition	-	0.6793	67.93%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.5170	51.70%
CYP2C8 inhibition	-	0.6875	68.75%
CYP inhibitory promiscuity	-	0.5447	54.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4500	45.00%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8766	87.66%
Skin irritation	-	0.5942	59.42%
Skin corrosion	-	0.8748	87.48%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7929	79.29%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.6772	67.72%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8261	82.61%
Acute Oral Toxicity (c)	III	0.2933	29.33%
Estrogen receptor binding	+	0.6080	60.80%
Androgen receptor binding	+	0.5459	54.59%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6256	62.56%
Aromatase binding	-	0.6815	68.15%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	98.46%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.95%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.37%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.74%	93.03%
CHEMBL1951	P21397	Monoamine oxidase A	85.10%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.62%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.34%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.08%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72770886
• LOTUS: LTS0191898
• wikiData: Q104200299