Corynesidone B

Details

• Internal ID: ee769f2c-75ae-44fb-a5f4-32b1fbec379a
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,8,9-trihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• InChI: InChI=1S/C16H12O8/c1-5-12-9(4-8(18)13(5)19)23-14-6(2)11(15(20)21)7(17)3-10(14)24-16(12)22/h3-4,17-19H,1-2H3,(H,20,21)
• InChI Key: KKFIHMPCTYNQNZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₈
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.05321734 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7949	79.49%
Caco-2	-	0.5173	51.73%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5845	58.45%
OATP2B1 inhibitior	-	0.6975	69.75%
OATP1B1 inhibitior	-	0.3522	35.22%
OATP1B3 inhibitior	+	0.8484	84.84%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8093	80.93%
P-glycoprotein inhibitior	-	0.9125	91.25%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	-	0.5503	55.03%
CYP2C9 substrate	+	0.5700	57.00%
CYP2D6 substrate	-	0.8986	89.86%
CYP3A4 inhibition	-	0.8033	80.33%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.9255	92.55%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.8670	86.70%
CYP2C8 inhibition	-	0.6248	62.48%
CYP inhibitory promiscuity	-	0.9143	91.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.6724	67.24%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.8617	86.17%
Skin irritation	-	0.6012	60.12%
Skin corrosion	-	0.8794	87.94%
Ames mutagenesis	-	0.6714	67.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.5058	50.58%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8016	80.16%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4674	46.74%
Acute Oral Toxicity (c)	II	0.3943	39.43%
Estrogen receptor binding	+	0.8835	88.35%
Androgen receptor binding	+	0.6488	64.88%
Thyroid receptor binding	-	0.6849	68.49%
Glucocorticoid receptor binding	+	0.5999	59.99%
Aromatase binding	+	0.5421	54.21%
PPAR gamma	+	0.5173	51.73%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9800	98.00%

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	96.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.39%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.40%	95.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.65%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42611456
• LOTUS: LTS0120494
• wikiData: Q77520356