[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate

Details

• Internal ID: fbc25358-b498-4646-8774-1dcd2b4dc814
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate
• InChI: InChI=1S/C54H92O25/c1-10-11-17-20-30-21-18-15-13-12-14-16-19-22-32(56)73-45-40(64)53(76-42-27(7)67-50(71-30)38(62)36(42)60)69-28(8)43(45)78-54-47(75-49(66)25(4)5)46(79-52-37(61)34(58)33(57)31(23-55)72-52)44(29(9)70-54)77-51-39(63)35(59)41(26(6)68-51)74-48(65)24(2)3/h24-31,33-47,50-55,57-64H,10-23H2,1-9H3/t26-,27-,28-,29-,30-,31+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,50-,51-,52-,53-,54-/m0/s1
• InChI Key: YVQQNUMYYOWUHY-YRABDJGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₅
• Molecular Weight: 1141.30 g/mol
• Exact Mass: 1140.59276842 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5841	58.41%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8510	85.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8224	82.24%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9498	94.98%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	+	0.5912	59.12%
CYP3A4 substrate	+	0.7020	70.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.6558	65.58%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8740	87.40%
CYP2C8 inhibition	+	0.6391	63.91%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7477	74.77%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7165	71.65%
skin sensitisation	-	0.9276	92.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8632	86.32%
Acute Oral Toxicity (c)	III	0.6304	63.04%
Estrogen receptor binding	+	0.8179	81.79%
Androgen receptor binding	+	0.5989	59.89%
Thyroid receptor binding	+	0.5294	52.94%
Glucocorticoid receptor binding	+	0.7226	72.26%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	+	0.7638	76.38%
Honey bee toxicity	-	0.7625	76.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5188	51.88%
Fish aquatic toxicity	+	0.9481	94.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.23%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.96%	92.62%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.60%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.33%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.14%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.10%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	90.88%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.32%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.84%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.47%	97.36%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.26%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.62%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.27%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.43%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.02%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	81.91%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.86%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.78%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.81%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.57%	96.77%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.17%	98.57%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.10%	92.32%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 10510460
• LOTUS: LTS0243191
• wikiData: Q105365851