Cochlearol L

Details

• Internal ID: 9190e42b-69c2-4b02-9fe5-7d4895758815
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(Z)-5-hydroxy-4-methylpent-3-enyl]-5-methoxyfuran-2-one
• InChI: InChI=1S/C17H20O6/c1-11(10-18)4-3-5-12-9-17(22-2,23-16(12)21)14-8-13(19)6-7-15(14)20/h4,6-9,18-20H,3,5,10H2,1-2H3/b11-4-
• InChI Key: UDTACTJGELZAGR-WCIBSUBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 6
• 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	+	0.9637	96.37%
Caco-2	+	0.5244	52.44%
Blood Brain Barrier	+	0.5852	58.52%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8804	88.04%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7851	78.51%
P-glycoprotein inhibitior	-	0.8793	87.93%
P-glycoprotein substrate	-	0.6925	69.25%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.6064	60.64%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	+	0.7020	70.20%
CYP2C9 inhibition	-	0.6351	63.51%
CYP2C19 inhibition	-	0.5600	56.00%
CYP2D6 inhibition	-	0.8665	86.65%
CYP1A2 inhibition	+	0.7134	71.34%
CYP2C8 inhibition	+	0.5222	52.22%
CYP inhibitory promiscuity	+	0.7517	75.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6784	67.84%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6407	64.07%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6017	60.17%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5855	58.55%
skin sensitisation	-	0.8061	80.61%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6267	62.67%
Acute Oral Toxicity (c)	II	0.3863	38.63%
Estrogen receptor binding	+	0.7054	70.54%
Androgen receptor binding	+	0.6854	68.54%
Thyroid receptor binding	+	0.5648	56.48%
Glucocorticoid receptor binding	+	0.7603	76.03%
Aromatase binding	+	0.7239	72.39%
PPAR gamma	+	0.6306	63.06%
Honey bee toxicity	-	0.8333	83.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	99.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.96%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.41%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.22%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.94%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.65%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683311
• LOTUS: LTS0035626
• wikiData: Q105270513