[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-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 096e8230-8207-4efe-8f5f-a33c9a3adb8b
• 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-methyloxan-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)C)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)C)O)O)O)OC(=O)C(C)CC)O
• InChI: InChI=1S/C56H96O24/c1-11-14-20-23-33-24-21-18-16-15-17-19-22-25-34(57)74-47-42(65)44(31(9)71-55(47)79-46-38(61)36(59)29(7)69-54(46)73-33)77-56-49(76-51(67)27(5)13-3)48(80-52-40(63)37(60)35(58)28(6)68-52)45(32(10)72-56)78-53-41(64)39(62)43(30(8)70-53)75-50(66)26(4)12-2/h26-33,35-49,52-56,58-65H,11-25H2,1-10H3
• InChI Key: GYBGSCDMWAFIBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₆O₂₄
• Molecular Weight: 1153.30 g/mol
• Exact Mass: 1152.62915392 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8334	83.34%
OATP1B3 inhibitior	+	0.8309	83.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.7397	73.97%
P-glycoprotein substrate	+	0.6099	60.99%
CYP3A4 substrate	+	0.6904	69.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.7800	78.00%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.8567	85.67%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	+	0.6148	61.48%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7208	72.08%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7240	72.40%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5915	59.15%
skin sensitisation	-	0.8982	89.82%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8976	89.76%
Acute Oral Toxicity (c)	III	0.6582	65.82%
Estrogen receptor binding	+	0.8263	82.63%
Androgen receptor binding	+	0.6220	62.20%
Thyroid receptor binding	+	0.5202	52.02%
Glucocorticoid receptor binding	+	0.7136	71.36%
Aromatase binding	+	0.6130	61.30%
PPAR gamma	+	0.7542	75.42%
Honey bee toxicity	-	0.7957	79.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6328	63.28%
Fish aquatic toxicity	+	0.9527	95.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.32%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.68%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.96%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.42%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.95%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.63%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.18%	89.00%
CHEMBL4072	P07858	Cathepsin B	88.91%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.26%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.31%	83.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.23%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.79%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL1968	P07099	Epoxide hydrolase 1	84.56%	98.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.80%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.95%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.55%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.06%	95.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 72988016
• LOTUS: LTS0075408
• wikiData: Q105023508