Hex(?1-2)[Hex(?1-6)]Hex-O-octanoyl

Details

• Internal ID: d627ebe5-1843-4dbd-82d2-4c64a3593347
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate
• SMILES (Canonical): CCCCCCCC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CCCCCCCC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3
• InChI Key: CTKLGODDPZHEHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆O₁₇
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.27349999 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -4.66
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7454	74.54%
Caco-2	-	0.8961	89.61%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8326	83.26%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5959	59.59%
P-glycoprotein inhibitior	-	0.5773	57.73%
P-glycoprotein substrate	-	0.8343	83.43%
CYP3A4 substrate	+	0.5880	58.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.7899	78.99%
CYP2D6 inhibition	-	0.9155	91.55%
CYP1A2 inhibition	-	0.8719	87.19%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7173	71.73%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9086	90.86%
Skin irritation	-	0.8078	80.78%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6699	66.99%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8323	83.23%
skin sensitisation	-	0.9249	92.49%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4858	48.58%
Acute Oral Toxicity (c)	III	0.5378	53.78%
Estrogen receptor binding	+	0.6661	66.61%
Androgen receptor binding	-	0.5386	53.86%
Thyroid receptor binding	-	0.6041	60.41%
Glucocorticoid receptor binding	-	0.6269	62.69%
Aromatase binding	+	0.6337	63.37%
PPAR gamma	-	0.5260	52.60%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5615	56.15%
Fish aquatic toxicity	+	0.8516	85.16%

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	97.01%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.58%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	95.97%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.15%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.13%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.71%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.98%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.39%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	87.17%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.93%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.04%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.77%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.02%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.47%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	83.61%	98.03%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.40%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.35%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.35%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.47%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.09%	80.33%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 78020232
• LOTUS: LTS0059290
• wikiData: Q104969846