Murucin 2

Details

• Internal ID: 5cd90eee-feb1-48b3-a691-a453ec3b4a9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-propanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)CC)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)CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-26-30-40(64)81-54-48(72)52(84-61-56(47(71)50(34(5)75-61)80-39(63)10-3)85-57-46(70)44(68)43(67)38(32-62)79-57)35(6)76-59(54)83-51-36(7)77-60-55(49(51)73)82-41(65)31-27-23-20-17-18-21-25-29-37(28-24-12-9-2)78-58-53(86-60)45(69)42(66)33(4)74-58/h33-38,42-62,66-73H,8-32H2,1-7H3/t33-,34+,35+,36+,37?,38-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60?,61+/m1/s1
• InChI Key: RYIDWTWUNMIANO-YQIHXUGCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₆O₂₅
• Molecular Weight: 1239.50 g/mol
• Exact Mass: 1238.70231886 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 24

Synonyms

• CHEMBL494446

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8666	86.66%
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	+	0.8012	80.12%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9738	97.38%
P-glycoprotein inhibitior	+	0.7378	73.78%
P-glycoprotein substrate	+	0.6556	65.56%
CYP3A4 substrate	+	0.7085	70.85%
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	+	0.6735	67.35%
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	-	0.8996	89.96%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7820	78.20%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9042	90.42%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.5448	54.48%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	+	0.6961	69.61%
Aromatase binding	+	0.5922	59.22%
PPAR gamma	+	0.7550	75.50%
Honey bee toxicity	-	0.7588	75.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5948	59.48%
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	98.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.94%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.63%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.52%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.16%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.75%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	91.39%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.20%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.06%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.68%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.60%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.95%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.34%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.71%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.00%	92.62%
CHEMBL4072	P07858	Cathepsin B	84.96%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	83.43%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.82%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.41%	100.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	81.71%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.87%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.26%	82.50%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 44559237
• LOTUS: LTS0134066
• wikiData: Q105247617