7,9-Dihydroxy-3-methylcyclohepta[c]pyran-6(1H)-one

Details

• Internal ID: 1f8fe7ea-98c3-41e1-ba5b-388323d27c88
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one
• InChI: InChI=1S/C11H10O4/c1-6-2-7-3-10(13)11(14)4-9(12)8(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14)
• InChI Key: WPYIGQPLAREAID-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• DTXSID90701534
• 6,9-Dihydroxy-3-methylcyclohepta[c]pyran-7(1H)-one
• 7,9-Dihydroxy-3-methylcyclohepta[c]pyran-6(1H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.5286	52.86%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6756	67.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8907	89.07%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9463	94.63%
CYP3A4 substrate	-	0.5906	59.06%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	-	0.6583	65.83%
CYP2C19 inhibition	+	0.5670	56.70%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	+	0.7960	79.60%
CYP2C8 inhibition	-	0.9533	95.33%
CYP inhibitory promiscuity	-	0.6096	60.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	-	0.9631	96.31%
Eye irritation	+	0.9663	96.63%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7437	74.37%
Micronuclear	+	0.5881	58.81%
Hepatotoxicity	+	0.8573	85.73%
skin sensitisation	-	0.6277	62.77%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4704	47.04%
Acute Oral Toxicity (c)	III	0.4314	43.14%
Estrogen receptor binding	+	0.7017	70.17%
Androgen receptor binding	+	0.5909	59.09%
Thyroid receptor binding	-	0.6246	62.46%
Glucocorticoid receptor binding	+	0.5603	56.03%
Aromatase binding	+	0.5530	55.30%
PPAR gamma	+	0.5359	53.59%
Honey bee toxicity	-	0.9417	94.17%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9334	93.34%

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	96.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.10%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.63%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.53%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.85%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.15%	93.65%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.54%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.73%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.55%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136631898
• LOTUS: LTS0221157
• wikiData: Q82633232