Corynether lactone A

Details

• Internal ID: ad57ec26-6520-4adb-8f03-9d262f35313d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=CC(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3)O)O)O
• InChI: InChI=1S/C15H12O6/c1-7-2-9(16)4-11(18)14(7)21-12-5-10(17)3-8-6-20-15(19)13(8)12/h2-5,16-18H,6H2,1H3
• InChI Key: LSRGBEHCIZVMIE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9407	94.07%
Caco-2	+	0.6833	68.33%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7151	71.51%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.9497	94.97%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4500	45.00%
P-glycoprotein inhibitior	-	0.9189	91.89%
P-glycoprotein substrate	-	0.9445	94.45%
CYP3A4 substrate	+	0.5303	53.03%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.6473	64.73%
CYP2C9 inhibition	+	0.8546	85.46%
CYP2C19 inhibition	+	0.5866	58.66%
CYP2D6 inhibition	-	0.8239	82.39%
CYP1A2 inhibition	+	0.7413	74.13%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	+	0.8537	85.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5262	52.62%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.8872	88.72%
Skin irritation	-	0.6995	69.95%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5823	58.23%
Micronuclear	+	0.8074	80.74%
Hepatotoxicity	+	0.6159	61.59%
skin sensitisation	-	0.8217	82.17%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7616	76.16%
Acute Oral Toxicity (c)	III	0.5870	58.70%
Estrogen receptor binding	+	0.8254	82.54%
Androgen receptor binding	+	0.6005	60.05%
Thyroid receptor binding	-	0.6118	61.18%
Glucocorticoid receptor binding	+	0.6597	65.97%
Aromatase binding	+	0.5815	58.15%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9733	97.33%

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	97.53%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.18%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.29%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.36%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.23%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.18%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.77%	93.40%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.63%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.82%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.38%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102495318
• LOTUS: LTS0091545
• wikiData: Q77278840