[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate

Details

• Internal ID: 98429a1d-019a-40cd-8243-0bac80113c9a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxy-2-methyloxan-3-yl] (2S)-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)O)OC(=O)C(C)CC)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O)OC(=O)[C@@H](C)CC)O
• InChI: InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-43-37(56)41(30(9)62-49(43)70-42-34(53)33(52)27(6)60-48(42)64-31)69-50-44(67-46(59)26(5)12-3)38(57)40(29(8)63-50)68-47-36(55)35(54)39(28(7)61-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28-,29-,30-,31-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1
• InChI Key: RLCJRRGZLLNFJT-IHEOLGAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₀
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.57124513 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7010	70.10%
Caco-2	-	0.8685	86.85%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8398	83.98%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9548	95.48%
P-glycoprotein inhibitior	+	0.7380	73.80%
P-glycoprotein substrate	+	0.5854	58.54%
CYP3A4 substrate	+	0.6828	68.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	+	0.5635	56.35%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9034	90.34%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6949	69.49%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5415	54.15%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9069	90.69%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8288	82.88%
Androgen receptor binding	+	0.6148	61.48%
Thyroid receptor binding	-	0.5132	51.32%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.6299	62.99%
PPAR gamma	+	0.7401	74.01%
Honey bee toxicity	-	0.8131	81.31%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6328	63.28%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.14%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.18%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.06%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.74%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.60%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.67%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.45%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL4072	P07858	Cathepsin B	87.32%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	86.80%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.52%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.51%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.68%	99.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	85.24%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.68%	97.36%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.50%	83.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.19%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.95%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.21%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.03%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.88%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	80.68%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 42605436
• LOTUS: LTS0179111
• wikiData: Q105239793