[(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,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate

Details

• Internal ID: cca95dac-adc0-4d4c-b85b-dfbdb398a56a
• 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,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate
• InChI: InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-43-38(57)49(68-40-28(7)60-47(64-31)35(54)34(40)53)62-30(9)42(43)70-50-44(67-46(59)26(5)12-3)37(56)41(29(8)63-50)69-48-36(55)33(52)39(27(6)61-48)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: DWOBHZGNBWNEGH-KBGPUIBHSA-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	-	0.8677	86.77%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9409	94.09%
P-glycoprotein inhibitior	+	0.7371	73.71%
P-glycoprotein substrate	+	0.5937	59.37%
CYP3A4 substrate	+	0.6911	69.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8997	89.97%
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	+	0.6152	61.52%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6844	68.44%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5665	56.65%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8787	87.87%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8272	82.72%
Androgen receptor binding	+	0.6123	61.23%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7056	70.56%
Aromatase binding	+	0.6396	63.96%
PPAR gamma	+	0.7460	74.60%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.7000	70.00%
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	99.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.96%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.69%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.58%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.35%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	90.47%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.60%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL1968	P07099	Epoxide hydrolase 1	87.25%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.81%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.86%	83.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.76%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.44%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.17%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.09%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.79%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.98%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	82.30%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.67%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.50%	95.50%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 10724708
• LOTUS: LTS0190938
• wikiData: Q104990653