Cochlearol V

Details

• Internal ID: b563b634-e196-43a3-a792-3d5bf53d5f68
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Dibenzopyrans
• IUPAC Name: methyl 2-hydroxy-6,6-dimethylbenzo[c]chromene-9-carboxylate
• InChI: InChI=1S/C17H16O4/c1-17(2)14-6-4-10(16(19)20-3)8-12(14)13-9-11(18)5-7-15(13)21-17/h4-9,18H,1-3H3
• InChI Key: SFTWOKAXUANPBE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	+	0.8596	85.96%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7577	75.77%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.7607	76.07%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5811	58.11%
P-glycoprotein inhibitior	-	0.7683	76.83%
P-glycoprotein substrate	-	0.7483	74.83%
CYP3A4 substrate	+	0.5910	59.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7853	78.53%
CYP3A4 inhibition	-	0.6674	66.74%
CYP2C9 inhibition	-	0.6100	61.00%
CYP2C19 inhibition	-	0.7421	74.21%
CYP2D6 inhibition	-	0.8347	83.47%
CYP1A2 inhibition	+	0.5771	57.71%
CYP2C8 inhibition	+	0.7917	79.17%
CYP inhibitory promiscuity	-	0.8000	80.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	-	0.9777	97.77%
Eye irritation	+	0.6607	66.07%
Skin irritation	-	0.8119	81.19%
Skin corrosion	-	0.9870	98.70%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6560	65.60%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5664	56.64%
skin sensitisation	-	0.9448	94.48%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6489	64.89%
Acute Oral Toxicity (c)	III	0.6231	62.31%
Estrogen receptor binding	+	0.9235	92.35%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.6626	66.26%
Glucocorticoid receptor binding	+	0.7439	74.39%
Aromatase binding	+	0.6943	69.43%
PPAR gamma	+	0.8205	82.05%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9397	93.97%

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	98.64%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.46%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.48%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.13%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.29%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	85.17%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.29%	94.42%
CHEMBL3194	P02766	Transthyretin	80.73%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682395
• LOTUS: LTS0249735
• wikiData: Q105252038