Murucin 3

Details

• Internal ID: 509689a3-2fa5-4afc-8b75-28a360676f38
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-butanoyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,5S,6R,7R,8R,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)CCC)O)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](OC3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCCC(O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C62H108O25/c1-8-11-13-14-15-16-19-22-26-31-41(65)82-55-49(73)53(85-62-57(48(72)51(35(5)76-62)81-40(64)28-10-3)86-58-47(71)45(69)44(68)39(33-63)80-58)36(6)77-60(55)84-52-37(7)78-61-56(50(52)74)83-42(66)32-27-23-20-17-18-21-25-30-38(29-24-12-9-2)79-59-54(87-61)46(70)43(67)34(4)75-59/h34-39,43-63,67-74H,8-33H2,1-7H3/t34-,35+,36+,37+,38?,39-,43-,44-,45+,46+,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61?,62+/m1/s1
• InChI Key: VYVWNWMQAZXCRE-SZOPWETASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₈O₂₅
• Molecular Weight: 1253.50 g/mol
• Exact Mass: 1252.71796893 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 25

Synonyms

• CHEMBL486182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8029	80.29%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9711	97.11%
P-glycoprotein inhibitior	+	0.7369	73.69%
P-glycoprotein substrate	+	0.6527	65.27%
CYP3A4 substrate	+	0.7058	70.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.6899	68.99%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8724	87.24%
CYP2C8 inhibition	+	0.6577	65.77%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7714	77.14%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6967	69.67%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8997	89.97%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8310	83.10%
Androgen receptor binding	+	0.5396	53.96%
Thyroid receptor binding	+	0.5360	53.60%
Glucocorticoid receptor binding	+	0.6959	69.59%
Aromatase binding	+	0.5977	59.77%
PPAR gamma	+	0.7555	75.55%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6048	60.48%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.40%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	96.08%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.62%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.87%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.10%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.66%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.84%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.68%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.52%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.46%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.62%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.22%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	85.12%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.80%	94.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.75%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.58%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.55%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.66%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.26%	90.08%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.03%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.34%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.00%	98.46%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.46%	92.86%
CHEMBL1951	P21397	Monoamine oxidase A	80.14%	91.49%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 44559238
• LOTUS: LTS0131380
• wikiData: Q105299526