[(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-[(2R)-2-methylbutanoyl]oxy-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] (2R)-2-methylbutanoate

Details

• Internal ID: f7777699-c921-4334-8d0b-6283435b1de2
• 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-[(2R)-2-methylbutanoyl]oxy-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] (2R)-2-methylbutanoate
• InChI: InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1
• InChI Key: FKTZIXGUMCNOPB-GEVDFFMQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₁
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.56615975 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 21
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8688	86.88%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9213	92.13%
P-glycoprotein inhibitior	+	0.7264	72.64%
P-glycoprotein substrate	+	0.6164	61.64%
CYP3A4 substrate	+	0.6898	68.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.6899	68.99%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8724	87.24%
CYP2C8 inhibition	+	0.5836	58.36%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6916	69.16%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5790	57.90%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9258	92.58%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8364	83.64%
Androgen receptor binding	+	0.6195	61.95%
Thyroid receptor binding	-	0.5180	51.80%
Glucocorticoid receptor binding	+	0.6848	68.48%
Aromatase binding	+	0.5850	58.50%
PPAR gamma	+	0.7351	73.51%
Honey bee toxicity	-	0.7843	78.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5177	51.77%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL4072	P07858	Cathepsin B	96.68%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.29%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.74%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.41%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.01%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	90.28%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.21%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.54%	96.38%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.94%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.06%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.85%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.64%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.23%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.17%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.06%	96.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.84%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.97%	95.64%
CHEMBL2514	O95665	Neurotensin receptor 2	83.25%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.25%	97.47%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	81.72%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.34%	96.90%
CHEMBL299	P17252	Protein kinase C alpha	81.27%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.24%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 163046756
• LOTUS: LTS0153332
• wikiData: Q104996793