Musacin C

Details

• Internal ID: 6cf432c7-7ae9-4de3-a4a3-839b2217200c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate
• SMILES (Canonical): CC=CC(C(C=CC(=O)OCC(CO)C(C(=O)OC)O)O)O
• SMILES (Isomeric): CC=CC(C(C=CC(=O)OCC(CO)C(C(=O)OC)O)O)O
• InChI: InChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3
• InChI Key: OOPWNLISSIKRHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₈
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.13146766 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4824	48.24%
Caco-2	-	0.8422	84.22%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7589	75.89%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8587	85.87%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8951	89.51%
P-glycoprotein inhibitior	-	0.8391	83.91%
P-glycoprotein substrate	-	0.7974	79.74%
CYP3A4 substrate	+	0.5390	53.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9031	90.31%
CYP3A4 inhibition	-	0.9009	90.09%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8791	87.91%
CYP2C8 inhibition	-	0.8589	85.89%
CYP inhibitory promiscuity	-	0.9599	95.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7176	71.76%
Carcinogenicity (trinary)	Non-required	0.7888	78.88%
Eye corrosion	-	0.9695	96.95%
Eye irritation	-	0.9354	93.54%
Skin irritation	-	0.6884	68.84%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6406	64.06%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.7741	77.41%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	+	0.7877	78.77%
Androgen receptor binding	-	0.6134	61.34%
Thyroid receptor binding	+	0.5605	56.05%
Glucocorticoid receptor binding	-	0.4819	48.19%
Aromatase binding	-	0.5203	52.03%
PPAR gamma	-	0.6970	69.70%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.6446	64.46%

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	95.79%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.09%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.52%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.63%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.24%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85273936
• LOTUS: LTS0179925
• wikiData: Q77424987