Coniochaetone F

Details

• Internal ID: d9a953c2-9db9-4bc7-876b-f8378dee7176
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (1R)-1-ethoxy-8-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
• InChI: InChI=1S/C15H16O4/c1-3-18-10-4-5-11-14(10)15(17)13-9(16)6-8(2)7-12(13)19-11/h6-7,10,16H,3-5H2,1-2H3/t10-/m1/s1
• InChI Key: MAEWUBAZNLCIAE-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8709	87.09%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7880	78.80%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7191	71.91%
P-glycoprotein inhibitior	-	0.7987	79.87%
P-glycoprotein substrate	-	0.8965	89.65%
CYP3A4 substrate	+	0.5521	55.21%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.6735	67.35%
CYP2C9 inhibition	+	0.6038	60.38%
CYP2C19 inhibition	+	0.8616	86.16%
CYP2D6 inhibition	-	0.8147	81.47%
CYP1A2 inhibition	+	0.8846	88.46%
CYP2C8 inhibition	-	0.6278	62.78%
CYP inhibitory promiscuity	+	0.6931	69.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7241	72.41%
Eye corrosion	-	0.9881	98.81%
Eye irritation	+	0.6176	61.76%
Skin irritation	-	0.8761	87.61%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5481	54.81%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8634	86.34%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6525	65.25%
Acute Oral Toxicity (c)	III	0.6605	66.05%
Estrogen receptor binding	+	0.8628	86.28%
Androgen receptor binding	+	0.6862	68.62%
Thyroid receptor binding	-	0.5883	58.83%
Glucocorticoid receptor binding	+	0.7797	77.97%
Aromatase binding	-	0.6551	65.51%
PPAR gamma	+	0.8596	85.96%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9546	95.46%

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	97.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.36%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.32%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.91%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	85.87%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.68%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.40%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102133483
• LOTUS: LTS0276384
• wikiData: Q77506396