Musacin A

Details

• Internal ID: 5c63f8a3-7453-41b1-a6cb-26452a2c9318
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
• IUPAC Name: 2,3-dihydroxypropyl (2E,6E)-4,5-dihydroxyocta-2,6-dienoate
• SMILES (Canonical): CC=CC(C(C=CC(=O)OCC(CO)O)O)O
• SMILES (Isomeric): C/C=C/C(C(/C=C/C(=O)OCC(CO)O)O)O
• InChI: InChI=1S/C11H18O6/c1-2-3-9(14)10(15)4-5-11(16)17-7-8(13)6-12/h2-5,8-10,12-15H,6-7H2,1H3/b3-2+,5-4+
• InChI Key: ZNTNUBKHLXBEIN-MQQKCMAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₆
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.26
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• 2,3-dihydroxypropyl (2E,6E)-4,5-dihydroxyocta-2,6-dienoate
• RefChem:160172
• 2,3-Dihydroxypropyl (2E,6E)-4,5-dihydroxyocta-2,6-dienoic acid
• CHEBI:225585

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8266	82.66%
Caco-2	-	0.8697	86.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8046	80.46%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9065	90.65%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.9374	93.74%
CYP3A4 substrate	-	0.5358	53.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.9224	92.24%
CYP2C9 inhibition	-	0.9467	94.67%
CYP2C19 inhibition	-	0.9365	93.65%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.7535	75.35%
Eye corrosion	-	0.8696	86.96%
Eye irritation	-	0.9397	93.97%
Skin irritation	-	0.7050	70.50%
Skin corrosion	-	0.7394	73.94%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7051	70.51%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8107	81.07%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6183	61.83%
Acute Oral Toxicity (c)	III	0.5121	51.21%
Estrogen receptor binding	+	0.5393	53.93%
Androgen receptor binding	-	0.8786	87.86%
Thyroid receptor binding	-	0.6293	62.93%
Glucocorticoid receptor binding	-	0.4899	48.99%
Aromatase binding	-	0.5297	52.97%
PPAR gamma	-	0.7889	78.89%
Honey bee toxicity	-	0.8654	86.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.8062	80.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.21%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.31%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.41%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.17%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.55%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10586494
• LOTUS: LTS0147078
• wikiData: Q77510641