[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 5a9e266c-cf22-4a52-9ce3-1b10444eb5b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C49H84O21/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-31(51)65-42-39(68-46-37(57)36(56)38(27(7)61-46)66-44(58)24(3)4)28(8)62-49(43(42)67-45(59)25(5)10-2)70-41-35(55)33(53)30(23-50)64-48(41)69-40-34(54)32(52)26(6)60-47(40)63-29/h24-30,32-43,46-50,52-57H,9-23H2,1-8H3/t25-,26-,27-,28+,29+,30-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,46+,47+,48+,49+/m1/s1
• InChI Key: PQNGYHZFXPTARB-VHSCZGKFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₄O₂₁
• Molecular Weight: 1009.20 g/mol
• Exact Mass: 1008.55050968 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 21
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5841	58.41%
Caco-2	-	0.8680	86.80%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8510	85.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8146	81.46%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9418	94.18%
P-glycoprotein inhibitior	+	0.7299	72.99%
P-glycoprotein substrate	+	0.6333	63.33%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
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	+	0.6102	61.02%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7017	70.17%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5790	57.90%
skin sensitisation	-	0.9276	92.76%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9130	91.30%
Acute Oral Toxicity (c)	III	0.6304	63.04%
Estrogen receptor binding	+	0.8248	82.48%
Androgen receptor binding	+	0.6001	60.01%
Thyroid receptor binding	-	0.5204	52.04%
Glucocorticoid receptor binding	+	0.6946	69.46%
Aromatase binding	+	0.5779	57.79%
PPAR gamma	+	0.7371	73.71%
Honey bee toxicity	-	0.7655	76.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5177	51.77%
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	99.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL4072	P07858	Cathepsin B	94.85%	93.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.41%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.26%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.74%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.38%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	91.00%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.43%	96.61%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.28%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.48%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	89.19%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.46%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.01%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.99%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.36%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.72%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.29%	96.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.22%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.04%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.00%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.45%	97.36%
CHEMBL2514	O95665	Neurotensin receptor 2	83.42%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.00%	83.00%
CHEMBL299	P17252	Protein kinase C alpha	82.45%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.84%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.35%	92.88%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.32%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.04%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.19%	95.83%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 163103097
• LOTUS: LTS0048966
• wikiData: Q105213297