3,7,9-trihydroxy-3-methyl-1,4-dihydrocyclohepta[c]pyran-6-one

Details

• Internal ID: f15e8ceb-abda-45fe-b350-47bdacb3c2af
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: 3,7,9-trihydroxy-3-methyl-1,4-dihydrocyclohepta[c]pyran-6-one
• InChI: InChI=1S/C11H12O5/c1-11(15)4-6-2-9(13)10(14)3-8(12)7(6)5-16-11/h2-3,12,15H,4-5H2,1H3,(H,13,14)
• InChI Key: JKLMRPSQVILGMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8698	86.98%
Caco-2	+	0.5332	53.32%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5699	56.99%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9729	97.29%
P-glycoprotein substrate	-	0.9115	91.15%
CYP3A4 substrate	-	0.5395	53.95%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.7960	79.60%
CYP3A4 inhibition	-	0.8319	83.19%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.8349	83.49%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.6912	69.12%
CYP2C8 inhibition	-	0.9669	96.69%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6755	67.55%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.7154	71.54%
Skin irritation	-	0.6602	66.02%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7050	70.50%
Micronuclear	-	0.6260	62.60%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.5209	52.09%
Estrogen receptor binding	+	0.7236	72.36%
Androgen receptor binding	-	0.4863	48.63%
Thyroid receptor binding	-	0.6171	61.71%
Glucocorticoid receptor binding	+	0.6182	61.82%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.5713	57.13%
Honey bee toxicity	-	0.9311	93.11%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9157	91.57%

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	99.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.33%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.81%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.95%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	90.07%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.64%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.94%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.32%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.29%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.22%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.14%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3083814
• LOTUS: LTS0054938
• wikiData: Q77512733