[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,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] 2-methylpropanoate

Details

• Internal ID: faed7d46-a80e-488d-8ff0-162e09033602
• 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-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,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] 2-methylpropanoate
• InChI: InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-36(55)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-28(9)40(41)68-48-42(65-44(57)24(4)5)35(54)39(27(8)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3/t25-,26-,27-,28-,29+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,45-,46-,47-,48-/m0/s1
• InChI Key: VTTAWLYKUVJDMQ-HRBZNTQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7701	77.01%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8504	85.04%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9093	90.93%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.5789	57.89%
CYP3A4 substrate	+	0.6871	68.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.5817	58.17%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7363	73.63%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6900	69.00%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6290	62.90%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8380	83.80%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	+	0.5549	55.49%
Thyroid receptor binding	-	0.5109	51.09%
Glucocorticoid receptor binding	+	0.6890	68.90%
Aromatase binding	+	0.6417	64.17%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.8159	81.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6228	62.28%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.53%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.98%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.43%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.18%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.76%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	88.01%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.91%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.01%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.83%	96.38%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.78%	98.57%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.64%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.55%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.37%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.49%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.49%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 11766459
• LOTUS: LTS0127491
• wikiData: Q105292994