10-hydroxy-5-methyl-4,5,5a,11a-tetrahydro-3H-oxepino[3,2-b]chromene-2,11-dione

Details

• Internal ID: 660bce8f-b0e7-449a-9e74-2d85709c472f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 10-hydroxy-5-methyl-4,5,5a,11a-tetrahydro-3H-oxepino[3,2-b]chromene-2,11-dione
• SMILES (Canonical): CC1CCC(=O)OC2C1OC3=CC=CC(=C3C2=O)O
• SMILES (Isomeric): CC1CCC(=O)OC2C1OC3=CC=CC(=C3C2=O)O
• InChI: InChI=1S/C14H14O5/c1-7-5-6-10(16)19-14-12(17)11-8(15)3-2-4-9(11)18-13(7)14/h2-4,7,13-15H,5-6H2,1H3
• InChI Key: JAOMWMISXKPYMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9665	96.65%
Caco-2	+	0.5444	54.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7089	70.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8649	86.49%
P-glycoprotein inhibitior	-	0.8084	80.84%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	+	0.6339	63.39%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.9402	94.02%
CYP2C9 inhibition	-	0.9124	91.24%
CYP2C19 inhibition	-	0.8883	88.83%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	+	0.5766	57.66%
CYP2C8 inhibition	-	0.8630	86.30%
CYP inhibitory promiscuity	-	0.9787	97.87%
UGT catelyzed	+	0.8362	83.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.6457	64.57%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.8587	85.87%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7688	76.88%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7991	79.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5553	55.53%
Acute Oral Toxicity (c)	III	0.5733	57.33%
Estrogen receptor binding	+	0.5931	59.31%
Androgen receptor binding	+	0.6540	65.40%
Thyroid receptor binding	-	0.7590	75.90%
Glucocorticoid receptor binding	-	0.7276	72.76%
Aromatase binding	-	0.7477	74.77%
PPAR gamma	+	0.5877	58.77%
Honey bee toxicity	-	0.9552	95.52%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8606	86.06%

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	95.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.32%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	90.70%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.01%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.28%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065463
• LOTUS: LTS0085037
• wikiData: Q104169331