Cochlearol K

Details

• Internal ID: 3bb2f6b3-8f0f-4b07-b75b-ff96b469dc00
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-hydroxy-2-(4-methylpent-3-enyl)-4-oxo-3H-chromene-2-carboxylic acid
• SMILES (Canonical): CC(=CCCC1(CC(=O)C2=C(O1)C=CC(=C2)O)C(=O)O)C
• SMILES (Isomeric): CC(=CCCC1(CC(=O)C2=C(O1)C=CC(=C2)O)C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-10(2)4-3-7-16(15(19)20)9-13(18)12-8-11(17)5-6-14(12)21-16/h4-6,8,17H,3,7,9H2,1-2H3,(H,19,20)
• InChI Key: IIDSTQJQOPFISF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8244	82.44%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	+	0.8422	84.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6819	68.19%
BSEP inhibitior	-	0.8522	85.22%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	+	0.5158	51.58%
CYP2C9 substrate	-	0.5808	58.08%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.8340	83.40%
CYP2C9 inhibition	-	0.5445	54.45%
CYP2C19 inhibition	-	0.5465	54.65%
CYP2D6 inhibition	-	0.7717	77.17%
CYP1A2 inhibition	+	0.5516	55.16%
CYP2C8 inhibition	-	0.6880	68.80%
CYP inhibitory promiscuity	-	0.7203	72.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6682	66.82%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.6536	65.36%
Skin irritation	-	0.6857	68.57%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7683	76.83%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7125	71.25%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7850	78.50%
Acute Oral Toxicity (c)	III	0.5728	57.28%
Estrogen receptor binding	-	0.4788	47.88%
Androgen receptor binding	+	0.5876	58.76%
Thyroid receptor binding	+	0.5911	59.11%
Glucocorticoid receptor binding	-	0.5613	56.13%
Aromatase binding	-	0.5624	56.24%
PPAR gamma	+	0.8328	83.28%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	98.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.09%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.36%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.00%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.43%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.91%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.98%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.42%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.01%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683310
• LOTUS: LTS0114081
• wikiData: Q105113419