[5-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.2.2.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: f153e9e7-98a1-4030-8a02-1ea8d7bdf018
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.2.2.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate
• InChI: InChI=1S/C55H94O25/c1-10-12-18-21-31-22-19-16-14-13-15-17-20-23-33(57)74-46-41(65)44(29(8)70-54(46)77-43-28(7)68-51(72-31)39(63)37(43)61)78-55-48(76-50(67)26(5)11-2)47(80-53-38(62)35(59)34(58)32(24-56)73-53)45(30(9)71-55)79-52-40(64)36(60)42(27(6)69-52)75-49(66)25(3)4/h25-32,34-48,51-56,58-65H,10-24H2,1-9H3
• InChI Key: DXPDWAIZXPOJSQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₅
• Molecular Weight: 1155.30 g/mol
• Exact Mass: 1154.60841848 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5841	58.41%
Caco-2	-	0.8666	86.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8510	85.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8110	81.10%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9624	96.24%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.6481	64.81%
CYP3A4 substrate	+	0.7055	70.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.6558	65.58%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8740	87.40%
CYP2C8 inhibition	+	0.6794	67.94%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7109	71.09%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6790	67.90%
skin sensitisation	-	0.9276	92.76%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8384	83.84%
Acute Oral Toxicity (c)	III	0.6304	63.04%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	+	0.6309	63.09%
Thyroid receptor binding	+	0.5262	52.62%
Glucocorticoid receptor binding	+	0.7278	72.78%
Aromatase binding	+	0.6260	62.60%
PPAR gamma	+	0.7582	75.82%
Honey bee toxicity	-	0.7418	74.18%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5088	50.88%
Fish aquatic toxicity	+	0.9481	94.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.37%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.02%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.40%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.17%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.14%	92.62%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.96%	90.24%
CHEMBL5255	O00206	Toll-like receptor 4	90.69%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.14%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.95%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.89%	97.36%
CHEMBL4072	P07858	Cathepsin B	87.05%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	85.24%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.95%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.78%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.26%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.77%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.75%	96.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.64%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.07%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.71%	96.77%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.64%	82.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.42%	92.32%
CHEMBL2514	O95665	Neurotensin receptor 2	81.28%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.83%	96.37%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	80.34%	94.45%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 85279482
• LOTUS: LTS0195691
• wikiData: Q104991121