(1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Details

• Internal ID: b51d132d-e91c-4065-a73b-b19fecbe4df8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (1S,4S,6R,7R,9S,10R,12R,13S,15S,17R,18S)-7,15-dihydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• InChI: InChI=1S/C49H80O18/c1-22-28-15-29(50)46(53)48(28,7)37-20-36-47(6)21-30(51)31(14-27(47)12-13-49(36,66-22)67-37)62-38-17-33(55-9)43(24(3)59-38)64-40-19-35(57-11)45(26(5)61-40)65-41-18-34(56-10)44(25(4)60-41)63-39-16-32(54-8)42(52)23(2)58-39/h22-45,50-52H,12-21H2,1-11H3/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47-,48-,49-/m0/s1
• InChI Key: NBRKBBSWSXZRIT-IFUCDMPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₈
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.53446570 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 18
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	-	0.8693	86.93%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6741	67.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.8708	87.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9434	94.34%
P-glycoprotein inhibitior	+	0.7492	74.92%
P-glycoprotein substrate	+	0.6357	63.57%
CYP3A4 substrate	+	0.7316	73.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.8817	88.17%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.9072	90.72%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.7822	78.22%
CYP2C8 inhibition	-	0.6245	62.45%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5796	57.96%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.5978	59.78%
Skin corrosion	-	0.9002	90.02%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7442	74.42%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6819	68.19%
skin sensitisation	-	0.8926	89.26%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6624	66.24%
Acute Oral Toxicity (c)	I	0.4276	42.76%
Estrogen receptor binding	+	0.8132	81.32%
Androgen receptor binding	+	0.7402	74.02%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7538	75.38%
Aromatase binding	+	0.6777	67.77%
PPAR gamma	+	0.7964	79.64%
Honey bee toxicity	-	0.6476	64.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8539	85.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.77%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.47%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.51%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.92%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.75%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.44%	91.07%
CHEMBL259	P32245	Melanocortin receptor 4	87.31%	95.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.56%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	85.00%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	84.27%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.73%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.31%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.65%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.27%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.08%	96.77%
CHEMBL1871	P10275	Androgen Receptor	82.07%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.82%	96.21%
CHEMBL204	P00734	Thrombin	80.29%	96.01%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.20%	91.03%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 163023793
• LOTUS: LTS0158056
• wikiData: Q105196336