Cochinolide

Details

• Internal ID: 0d7f248a-e1f0-428e-92a7-4aa81d495d74
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (6S)-6-hydroxy-3-[hydroxy(phenyl)methyl]-5,6-dihydro-4H-1-benzofuran-2-one
• SMILES (Canonical): C1CC2=C(C(=O)OC2=CC1O)C(C3=CC=CC=C3)O
• SMILES (Isomeric): C1CC2=C(C(=O)OC2=C[C@H]1O)C(C3=CC=CC=C3)O
• InChI: InChI=1S/C15H14O4/c16-10-6-7-11-12(8-10)19-15(18)13(11)14(17)9-4-2-1-3-5-9/h1-5,8,10,14,16-17H,6-7H2/t10-,14?/m0/s1
• InChI Key: BSEKYAJQRZECLG-XLLULAGJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL448078
• (6S)-6-hydroxy-3-[hydroxy(phenyl)methyl]-5,6-dihydro-4H-1-benzofuran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	-	0.6563	65.63%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.7457	74.57%
P-glycoprotein inhibitior	-	0.8516	85.16%
P-glycoprotein substrate	-	0.9531	95.31%
CYP3A4 substrate	-	0.5516	55.16%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8143	81.43%
CYP3A4 inhibition	-	0.7607	76.07%
CYP2C9 inhibition	-	0.8092	80.92%
CYP2C19 inhibition	-	0.7389	73.89%
CYP2D6 inhibition	-	0.8338	83.38%
CYP1A2 inhibition	-	0.5600	56.00%
CYP2C8 inhibition	-	0.9267	92.67%
CYP inhibitory promiscuity	-	0.7202	72.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4288	42.88%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.5853	58.53%
Skin irritation	-	0.6321	63.21%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5847	58.47%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7199	71.99%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8754	87.54%
Acute Oral Toxicity (c)	I	0.4964	49.64%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	-	0.6072	60.72%
Thyroid receptor binding	-	0.5071	50.71%
Glucocorticoid receptor binding	+	0.6339	63.39%
Aromatase binding	+	0.7312	73.12%
PPAR gamma	+	0.7312	73.12%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9146	91.46%

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	95.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.44%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.51%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.84%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10332730
• LOTUS: LTS0181198
• wikiData: Q104399386