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

Details

• Internal ID: dcc47da1-042e-41a2-bc1f-ea32ea2c26d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[3,5-diacetyloxy-4-(3,5-diacetyloxy-4-hydroxy-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)OC(=O)C)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)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-30(47)34(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-35(54-26(8)43)29(46)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3
• InChI Key: SXBDWFAPSSAIPL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O₁₈
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.42491525 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 18
• H-Bond Donor: 2
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6742	67.42%
Caco-2	-	0.8526	85.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8816	88.16%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.8373	83.73%
OATP1B3 inhibitior	+	0.8467	84.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8063	80.63%
P-glycoprotein inhibitior	+	0.7496	74.96%
P-glycoprotein substrate	-	0.6089	60.89%
CYP3A4 substrate	+	0.6293	62.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8868	88.68%
CYP3A4 inhibition	-	0.6746	67.46%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	-	0.6229	62.29%
CYP inhibitory promiscuity	-	0.9023	90.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7066	70.66%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7790	77.90%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4711	47.11%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9434	94.34%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6322	63.22%
Acute Oral Toxicity (c)	III	0.6722	67.22%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	-	0.5471	54.71%
Thyroid receptor binding	-	0.5767	57.67%
Glucocorticoid receptor binding	+	0.6764	67.64%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.6687	66.87%
Honey bee toxicity	-	0.8600	86.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7475	74.75%
Fish aquatic toxicity	+	0.9554	95.54%

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	97.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	93.86%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.14%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.50%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.60%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.15%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	81.92%	91.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.88%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.01%	100.00%
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: 14861060
• LOTUS: LTS0165233
• wikiData: Q105263019