Cochlearin H

Details

• Internal ID: 905168bf-bd2b-456b-a4f7-9a01a9cbd102
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-methylhepta-2,5-dienoic acid
• InChI: InChI=1S/C16H18O5/c1-10(2)4-3-5-11(16(20)21)8-15(19)13-9-12(17)6-7-14(13)18/h4-7,9,17-18H,3,8H2,1-2H3,(H,20,21)/b11-5-
• InChI Key: HTLNPDQPPWMYRJ-WZUFQYTHSA-N
• Popularity: 0 references 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): 94.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	-	0.6923	69.23%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9086	90.86%
OATP2B1 inhibitior	-	0.5671	56.71%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6707	67.07%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8662	86.62%
CYP3A4 substrate	-	0.6209	62.09%
CYP2C9 substrate	-	0.5731	57.31%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	-	0.7176	71.76%
CYP2C9 inhibition	+	0.5993	59.93%
CYP2C19 inhibition	+	0.5990	59.90%
CYP2D6 inhibition	-	0.6821	68.21%
CYP1A2 inhibition	-	0.5347	53.47%
CYP2C8 inhibition	-	0.8148	81.48%
CYP inhibitory promiscuity	-	0.6913	69.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7326	73.26%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.6632	66.32%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.8999	89.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7791	77.91%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.5440	54.40%
skin sensitisation	+	0.6151	61.51%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5756	57.56%
Acute Oral Toxicity (c)	III	0.4582	45.82%
Estrogen receptor binding	-	0.5537	55.37%
Androgen receptor binding	-	0.5153	51.53%
Thyroid receptor binding	-	0.5923	59.23%
Glucocorticoid receptor binding	+	0.6460	64.60%
Aromatase binding	-	0.5081	50.81%
PPAR gamma	+	0.8228	82.28%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.14%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	89.59%	83.82%
CHEMBL4208	P20618	Proteasome component C5	88.33%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.24%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.12%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.90%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.87%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	81.17%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684357
• LOTUS: LTS0025581
• wikiData: Q105033490