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

Details

• Internal ID: 9b657567-8642-4aaf-a3fe-3c394d99b78f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C49H82O21/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)66-45(59)25(5)10-2)28(8)62-49(43(42)67-44(58)24(3)4)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/h10,24,26-30,32-43,46-50,52-57H,9,11-23H2,1-8H3/b25-10+/t26-,27-,28+,29+,30-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,46+,47+,48+,49+/m1/s1
• InChI Key: BXWJTRUQVRDJIH-WFJZSDDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₂O₂₁
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.53485962 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 21
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6609	66.09%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8707	87.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8033	80.33%
OATP1B3 inhibitior	+	0.8002	80.02%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9608	96.08%
P-glycoprotein inhibitior	+	0.7348	73.48%
P-glycoprotein substrate	+	0.6703	67.03%
CYP3A4 substrate	+	0.7050	70.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.6101	61.01%
CYP2C9 inhibition	-	0.8075	80.75%
CYP2C19 inhibition	-	0.7849	78.49%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.8234	82.34%
CYP2C8 inhibition	+	0.6152	61.52%
CYP inhibitory promiscuity	-	0.9223	92.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7172	71.72%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.6931	69.31%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7115	71.15%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	-	0.8955	89.55%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8758	87.58%
Acute Oral Toxicity (c)	III	0.6652	66.52%
Estrogen receptor binding	+	0.8476	84.76%
Androgen receptor binding	+	0.5616	56.16%
Thyroid receptor binding	+	0.5140	51.40%
Glucocorticoid receptor binding	+	0.7212	72.12%
Aromatase binding	+	0.6015	60.15%
PPAR gamma	+	0.7717	77.17%
Honey bee toxicity	-	0.7203	72.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5448	54.48%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.44%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.34%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.48%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.22%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.95%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.03%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL4072	P07858	Cathepsin B	88.48%	93.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.19%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.43%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.94%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.90%	83.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.50%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.31%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.30%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.10%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.50%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.76%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	83.60%	97.79%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.53%	90.24%
CHEMBL2514	O95665	Neurotensin receptor 2	83.28%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.63%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.62%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.34%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.99%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.69%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.59%	96.37%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.28%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.24%	96.90%

Plants that contains it

• Convolvulus scammonia

Cross-Links

• PubChem: 162891946
• LOTUS: LTS0073074
• wikiData: Q104948609