[4,5-Dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 4c69080b-56f6-4153-a1a8-d5dde7e8c63f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C(C)CC)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C(C)CC)O
• InChI: InChI=1S/C56H96O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(58)75-47-42(66)44(30(8)71-55(47)80-46-38(62)35(59)28(6)69-54(46)73-32)78-56-49(77-51(68)27(5)12-3)48(81-53-40(64)37(61)36(60)33(25-57)74-53)45(31(9)72-56)79-52-41(65)39(63)43(29(7)70-52)76-50(67)26(4)11-2/h26-33,35-49,52-57,59-66H,10-25H2,1-9H3
• InChI Key: UGFCYMGNAMSNEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₆O₂₅
• Molecular Weight: 1169.30 g/mol
• Exact Mass: 1168.62406854 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8672	86.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8130	81.30%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9696	96.96%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.6138	61.38%
CYP3A4 substrate	+	0.6993	69.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8909	89.09%
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	+	0.6382	63.82%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7168	71.68%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6915	69.15%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9050	90.50%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.5168	51.68%
Glucocorticoid receptor binding	+	0.7122	71.22%
Aromatase binding	+	0.6137	61.37%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.7643	76.43%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5088	50.88%
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	99.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.40%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.04%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.91%	100.00%
CHEMBL4072	P07858	Cathepsin B	92.92%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	92.22%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.38%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.84%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.50%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.43%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.63%	97.36%
CHEMBL2996	Q05655	Protein kinase C delta	85.63%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.20%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.60%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	84.38%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.72%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.68%	97.29%
CHEMBL220	P22303	Acetylcholinesterase	81.72%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.47%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.02%	83.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.85%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	80.81%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.55%	96.37%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.42%	92.32%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 73064442
• LOTUS: LTS0224797
• wikiData: Q104389091