Cochlearol I

Details

• Internal ID: e2cba920-9b91-4fe4-803e-41cae127494b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2S)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-2,5-dihydroxy-1-benzofuran-3-one
• InChI: InChI=1S/C20H26O4/c1-14(2)7-6-9-15(3)8-4-5-12-20(23)19(22)17-13-16(21)10-11-18(17)24-20/h7-8,10-11,13,21,23H,4-6,9,12H2,1-3H3/b15-8+/t20-/m0/s1
• InChI Key: GBKMIRBAGUEDOI-FWAYRLMKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.6116	61.16%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7339	73.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6668	66.68%
P-glycoprotein inhibitior	-	0.7406	74.06%
P-glycoprotein substrate	-	0.7136	71.36%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7731	77.31%
CYP3A4 inhibition	+	0.6544	65.44%
CYP2C9 inhibition	-	0.6450	64.50%
CYP2C19 inhibition	+	0.5528	55.28%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	+	0.8022	80.22%
CYP2C8 inhibition	-	0.5954	59.54%
CYP inhibitory promiscuity	-	0.6855	68.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5697	56.97%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8651	86.51%
Skin irritation	-	0.6067	60.67%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4402	44.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7544	75.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7625	76.25%
Acute Oral Toxicity (c)	I	0.4386	43.86%
Estrogen receptor binding	+	0.8099	80.99%
Androgen receptor binding	+	0.7141	71.41%
Thyroid receptor binding	+	0.7480	74.80%
Glucocorticoid receptor binding	+	0.6162	61.62%
Aromatase binding	+	0.5530	55.30%
PPAR gamma	+	0.8157	81.57%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.86%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	93.64%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.70%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.90%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.16%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.85%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.83%	85.00%
CHEMBL4208	P20618	Proteasome component C5	80.63%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683317
• LOTUS: LTS0059352
• wikiData: Q105005907