(11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

Details

• Internal ID: 083debeb-73f9-4c6b-995b-61687bb0bcb9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• InChI: InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)/b25-10+/t26-,27-,28-,29+,30-,31-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,47+,48+,49+,50+/m1/s1
• InChI Key: JOEODRFAFPATFF-FPOYRVBVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₂
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.56107437 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 21
• H-Bond Donor: 9
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5787	57.87%
Caco-2	-	0.8693	86.93%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8565	85.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8057	80.57%
OATP1B3 inhibitior	+	0.8600	86.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9556	95.56%
P-glycoprotein inhibitior	+	0.7379	73.79%
P-glycoprotein substrate	+	0.5770	57.70%
CYP3A4 substrate	+	0.6863	68.63%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	+	0.5689	56.89%
CYP2C9 inhibition	-	0.8857	88.57%
CYP2C19 inhibition	-	0.8002	80.02%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	-	0.8781	87.81%
CYP2C8 inhibition	+	0.4643	46.43%
CYP inhibitory promiscuity	-	0.9484	94.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7405	74.05%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9024	90.24%
Skin irritation	-	0.6490	64.90%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6650	66.50%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7768	77.68%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	+	0.8489	84.89%
Androgen receptor binding	+	0.5888	58.88%
Thyroid receptor binding	+	0.5175	51.75%
Glucocorticoid receptor binding	+	0.7511	75.11%
Aromatase binding	+	0.6511	65.11%
PPAR gamma	+	0.7805	78.05%
Honey bee toxicity	-	0.7440	74.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5448	54.48%
Fish aquatic toxicity	+	0.9633	96.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.14%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.46%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	94.02%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.01%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.61%	85.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.27%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.15%	96.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.37%	97.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.21%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.93%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.52%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.76%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.45%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	86.55%	98.03%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.30%	97.34%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.00%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.33%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL3776	Q14790	Caspase-8	83.75%	97.06%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.68%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.40%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.93%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	82.72%	97.79%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.24%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.90%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.25%	92.86%

Plants that contains it

• Ipomoea orizabensis

Cross-Links

• PubChem: 162818858
• LOTUS: LTS0053266
• wikiData: Q105132294