methyl (5aS)-1,10-dihydroxy-4-methyl-5,11-dioxooxepino[4,3-b]chromene-5a-carboxylate

Details

• Internal ID: 51acbce1-7ac3-4af6-8de0-ee3956f3d253
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (5aS)-1,10-dihydroxy-4-methyl-5,11-dioxooxepino[4,3-b]chromene-5a-carboxylate
• InChI: InChI=1S/C16H12O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,17,20H,1-2H3/t16-/m0/s1
• InChI Key: IZQHCNBBAMXYTQ-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₈
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.05321734 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	+	0.5710	57.10%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7371	73.71%
OATP2B1 inhibitior	-	0.7205	72.05%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7456	74.56%
P-glycoprotein inhibitior	-	0.7823	78.23%
P-glycoprotein substrate	-	0.7424	74.24%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8791	87.91%
CYP3A4 inhibition	-	0.5694	56.94%
CYP2C9 inhibition	-	0.6904	69.04%
CYP2C19 inhibition	-	0.5171	51.71%
CYP2D6 inhibition	-	0.8533	85.33%
CYP1A2 inhibition	-	0.8668	86.68%
CYP2C8 inhibition	+	0.5435	54.35%
CYP inhibitory promiscuity	-	0.6019	60.19%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9518	95.18%
Carcinogenicity (trinary)	Danger	0.5214	52.14%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.5139	51.39%
Skin irritation	-	0.6520	65.20%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	+	0.6646	66.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.8503	85.03%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6990	69.90%
Acute Oral Toxicity (c)	III	0.4678	46.78%
Estrogen receptor binding	+	0.6546	65.46%
Androgen receptor binding	+	0.6632	66.32%
Thyroid receptor binding	-	0.5131	51.31%
Glucocorticoid receptor binding	+	0.7263	72.63%
Aromatase binding	+	0.6010	60.10%
PPAR gamma	+	0.5831	58.31%
Honey bee toxicity	-	0.8793	87.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.51%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.77%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.73%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.67%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.34%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10065319
• LOTUS: LTS0218870
• wikiData: Q105123373