6-deoxy-Hex4Ac(?1-3)6-deoxy-Hex2Ac4Ac(?1-3)[hexanoyl(-4)]6-deoxy-Hex-O-octyl

Details

• Internal ID: e1beb59b-1a19-4656-b0f0-382849fa94ed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[3,5-diacetyloxy-4-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
• SMILES (Canonical): CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)O)O)OC(=O)C)O
• SMILES (Isomeric): CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)O)O)OC(=O)C)O
• InChI: InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)33(31(21(4)47-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(32(22(5)49-38)51-24(7)40)55-37-28(44)27(43)30(20(3)48-37)50-23(6)39/h20-22,27-38,43-45H,9-19H2,1-8H3
• InChI Key: UWRBANIXXKCENR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₇
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.41435057 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 17
• H-Bond Donor: 3
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8563	85.63%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8873	88.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.8346	83.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8175	81.75%
P-glycoprotein inhibitior	+	0.7364	73.64%
P-glycoprotein substrate	-	0.6137	61.37%
CYP3A4 substrate	+	0.6378	63.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.7015	70.15%
CYP2C9 inhibition	-	0.8810	88.10%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.8341	83.41%
CYP2C8 inhibition	-	0.6026	60.26%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7180	71.80%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9028	90.28%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4862	48.62%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9324	93.24%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6110	61.10%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	+	0.7541	75.41%
Androgen receptor binding	-	0.5495	54.95%
Thyroid receptor binding	-	0.6087	60.87%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.6159	61.59%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.8387	83.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7375	73.75%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.49%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	93.74%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.96%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.55%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.76%	97.29%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.93%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.90%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.33%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.26%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.54%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.90%	82.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.59%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%

Plants that contains it

• Mezzettia parviflora

Cross-Links

• PubChem: 14861061
• LOTUS: LTS0114624
• wikiData: Q105280511