Mucosin

Details

• Internal ID: 181be888-7b5b-4466-84a9-c3a1d062260e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid
• InChI: InChI=1S/C20H32O2/c1-2-3-10-16-15-17-11-8-9-13-19(17)18(16)12-6-4-5-7-14-20(21)22/h4,6,8-9,16-19H,2-3,5,7,10-15H2,1H3,(H,21,22)/b6-4+/t16-,17+,18+,19+/m1/s1
• InChI Key: IFWWGWJQMVHYFJ-OPCKZZMCSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• (E)-7-((1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoic acid
• (E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid
• RefChem:159975
• (E)-7-((1R,2S,3aS,7aR)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6344	63.44%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.7311	73.11%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.6867	68.67%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7635	76.35%
P-glycoprotein inhibitior	-	0.8324	83.24%
P-glycoprotein substrate	-	0.6606	66.06%
CYP3A4 substrate	+	0.5588	55.88%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9059	90.59%
CYP2C9 inhibition	-	0.9097	90.97%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	+	0.6007	60.07%
CYP2C8 inhibition	-	0.6827	68.27%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.8772	87.72%
Eye irritation	-	0.8170	81.70%
Skin irritation	+	0.6336	63.36%
Skin corrosion	-	0.8573	85.73%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.7553	75.53%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7025	70.25%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8357	83.57%
Acute Oral Toxicity (c)	III	0.4734	47.34%
Estrogen receptor binding	+	0.6312	63.12%
Androgen receptor binding	+	0.5448	54.48%
Thyroid receptor binding	+	0.6219	62.19%
Glucocorticoid receptor binding	-	0.4744	47.44%
Aromatase binding	-	0.7336	73.36%
PPAR gamma	-	0.5136	51.36%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	96.16%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.09%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.34%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.60%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.55%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.10%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.66%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	85.42%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.86%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.09%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.61%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774661
• LOTUS: LTS0060137
• wikiData: Q105112441