Sgtsjaofffayjh-uhfffaoysa-

Details

• Internal ID: d97feca2-4354-404d-934f-4bc63ec4ae33
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 8,9-dihydroxy-2-methyl-3,5-dihydro-2H-pyrano[3,2-c]chromen-4-one
• InChI: InChI=1S/C13H12O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h3-4,6,15-16H,2,5H2,1H3
• InChI Key: SGTSJAOFFFAYJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• InChI=1/C13H12O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h3-4,6,15-16H,2,5H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.5357	53.57%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8103	81.03%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9648	96.48%
P-glycoprotein substrate	-	0.8990	89.90%
CYP3A4 substrate	-	0.5375	53.75%
CYP2C9 substrate	-	0.6258	62.58%
CYP2D6 substrate	-	0.7835	78.35%
CYP3A4 inhibition	-	0.6864	68.64%
CYP2C9 inhibition	-	0.5376	53.76%
CYP2C19 inhibition	+	0.5669	56.69%
CYP2D6 inhibition	-	0.6954	69.54%
CYP1A2 inhibition	+	0.8141	81.41%
CYP2C8 inhibition	-	0.9602	96.02%
CYP inhibitory promiscuity	-	0.5790	57.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.7949	79.49%
Skin irritation	-	0.6979	69.79%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7685	76.85%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.6539	65.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6179	61.79%
Acute Oral Toxicity (c)	III	0.4969	49.69%
Estrogen receptor binding	+	0.7941	79.41%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	-	0.5288	52.88%
Glucocorticoid receptor binding	+	0.7039	70.39%
Aromatase binding	-	0.6692	66.92%
PPAR gamma	+	0.6878	68.78%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	95.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.65%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.80%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.95%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.72%	94.80%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.44%	96.21%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.02%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21598449
• LOTUS: LTS0049816
• wikiData: Q105252614