Coniochaetone H

Details

• Internal ID: cb8a9b22-68db-431e-b1d6-1cdff649a3fe
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (1S)-1,8-dihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
• InChI: InChI=1S/C15H14O6/c1-7-5-8(16)11-10(6-7)21-9-3-4-15(19,14(18)20-2)12(9)13(11)17/h5-6,16,19H,3-4H2,1-2H3/t15-/m0/s1
• InChI Key: LQTGSABXTUUVSB-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 6
• 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	+	0.9035	90.35%
Caco-2	+	0.7196	71.96%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7335	73.35%
OATP2B1 inhibitior	-	0.7209	72.09%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9087	90.87%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.6785	67.85%
P-glycoprotein inhibitior	-	0.8613	86.13%
P-glycoprotein substrate	-	0.8103	81.03%
CYP3A4 substrate	+	0.6060	60.60%
CYP2C9 substrate	+	0.6305	63.05%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.9008	90.08%
CYP2C9 inhibition	-	0.8390	83.90%
CYP2C19 inhibition	-	0.8252	82.52%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	+	0.5181	51.81%
CYP2C8 inhibition	-	0.6415	64.15%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.5710	57.10%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.9102	91.02%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7947	79.47%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5838	58.38%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7902	79.02%
Acute Oral Toxicity (c)	III	0.3304	33.04%
Estrogen receptor binding	+	0.8177	81.77%
Androgen receptor binding	+	0.7461	74.61%
Thyroid receptor binding	-	0.5409	54.09%
Glucocorticoid receptor binding	+	0.9138	91.38%
Aromatase binding	+	0.5430	54.30%
PPAR gamma	+	0.8147	81.47%
Honey bee toxicity	-	0.9118	91.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7278	72.78%

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	99.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.08%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.04%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.63%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.30%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.89%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.79%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.52%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.33%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102236599
• LOTUS: LTS0275459
• wikiData: Q77374493