(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-6,10-dienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d48ac250-2257-44e5-b59c-6b2be0a8229d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-6,10-dienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC(C)CCCC(=CCCC(=COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OCC(C)CCC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)/C)/C)CO)O)O)O)O
• InChI: InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,16,20-66H,8-9,11-15,17H2,1-7H3/b18-10+,19-16+/t20?,21-,22-,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+/m0/s1
• InChI Key: KSSAIOXCOCOICC-VRSWOPKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₈
• Molecular Weight: 1135.20 g/mol
• Exact Mass: 1134.53056208 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -5.54
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6071	60.71%
Caco-2	-	0.8718	87.18%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8059	80.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.8669	86.69%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9025	90.25%
P-glycoprotein inhibitior	+	0.7244	72.44%
P-glycoprotein substrate	-	0.5349	53.49%
CYP3A4 substrate	+	0.6525	65.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.8888	88.88%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8684	86.84%
CYP2C8 inhibition	-	0.6077	60.77%
CYP inhibitory promiscuity	-	0.9237	92.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7046	70.46%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7606	76.06%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8878	88.78%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6893	68.93%
Acute Oral Toxicity (c)	III	0.6631	66.31%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.6231	62.31%
Thyroid receptor binding	+	0.6091	60.91%
Glucocorticoid receptor binding	+	0.7413	74.13%
Aromatase binding	+	0.6577	65.77%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.6479	64.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8901	89.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.44%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.75%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	85.44%	93.07%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.68%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.11%	97.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.37%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.18%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.12%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.03%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.58%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.38%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.81%	95.58%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.33%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.23%	93.56%

Plants that contains it

• Sapindus mukorossi

Cross-Links

• PubChem: 11968778
• NPASS: NPC200257