Cochlearol G

Details

• Internal ID: b2e4a98a-a3d3-404e-81a4-2b6c48436f05
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-[(1R,5S)-5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-2-enoic acid
• InChI: InChI=1S/C21H26O6/c1-12-4-9-19(25)21(2,3)16(12)7-5-13(20(26)27)10-18(24)15-11-14(22)6-8-17(15)23/h4-6,8,11,16,19,22-23,25H,7,9-10H2,1-3H3,(H,26,27)/b13-5-/t16-,19+/m1/s1
• InChI Key: MGRJEAWMLFNPRE-MIRMKWKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.7675	76.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8913	89.13%
OATP2B1 inhibitior	+	0.5673	56.73%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.8686	86.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7363	73.63%
P-glycoprotein inhibitior	-	0.8027	80.27%
P-glycoprotein substrate	-	0.5996	59.96%
CYP3A4 substrate	+	0.5966	59.66%
CYP2C9 substrate	-	0.5783	57.83%
CYP2D6 substrate	-	0.8844	88.44%
CYP3A4 inhibition	-	0.8317	83.17%
CYP2C9 inhibition	-	0.6128	61.28%
CYP2C19 inhibition	+	0.6482	64.82%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	-	0.7601	76.01%
CYP2C8 inhibition	+	0.5170	51.70%
CYP inhibitory promiscuity	-	0.7685	76.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8452	84.52%
Carcinogenicity (trinary)	Non-required	0.7009	70.09%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9315	93.15%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	-	0.5342	53.42%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6877	68.77%
Acute Oral Toxicity (c)	III	0.4268	42.68%
Estrogen receptor binding	+	0.7156	71.56%
Androgen receptor binding	+	0.5595	55.95%
Thyroid receptor binding	+	0.6591	65.91%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	+	0.5889	58.89%
PPAR gamma	+	0.8369	83.69%
Honey bee toxicity	-	0.8496	84.96%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
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	98.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.67%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.29%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.94%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.08%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	85.99%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.97%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.62%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.28%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.48%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.02%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683315
• LOTUS: LTS0145055
• wikiData: Q105163533