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[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID be756537-bc36-4c82-aa57-a4a3d7217074
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C39H50O24/c1-15(40)50-12-25-29(54-18(4)43)31(56-20(6)45)33(58-22(8)47)37(60-25)51-13-26-30(55-19(5)44)32(57-21(7)46)34(59-23(9)48)38(61-26)62-36-27-24(10-11-49-36)28(53-17(3)42)35-39(27,63-35)14-52-16(2)41/h10-11,24-38H,12-14H2,1-9H3/t24-,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1
InChI Key XJNRIFPCIDAJQZ-MEMNSBLJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H50O24
Molecular Weight 902.80 g/mol
Exact Mass 902.26920246 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.63
H-Bond Acceptor 24
H-Bond Donor 0
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.8477 84.77%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6569 65.69%
OATP2B1 inhibitior - 0.7074 70.74%
OATP1B1 inhibitior + 0.8248 82.48%
OATP1B3 inhibitior + 0.9101 91.01%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9462 94.62%
P-glycoprotein inhibitior + 0.8093 80.93%
P-glycoprotein substrate - 0.7467 74.67%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition - 0.8802 88.02%
CYP2C9 inhibition - 0.9484 94.84%
CYP2C19 inhibition - 0.8464 84.64%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.8963 89.63%
CYP2C8 inhibition - 0.6133 61.33%
CYP inhibitory promiscuity - 0.7381 73.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9748 97.48%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7191 71.91%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6556 65.56%
Micronuclear - 0.5441 54.41%
Hepatotoxicity - 0.5407 54.07%
skin sensitisation - 0.6186 61.86%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6064 60.64%
Acute Oral Toxicity (c) III 0.4443 44.43%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.6003 60.03%
Thyroid receptor binding - 0.4932 49.32%
Glucocorticoid receptor binding + 0.7449 74.49%
Aromatase binding + 0.6653 66.53%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.7425 74.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8609 86.09%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 96.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.62% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.52% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 88.40% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 88.29% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.08% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.71% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.72% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.87% 93.04%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.84% 94.80%
CHEMBL2581 P07339 Cathepsin D 80.09% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162875539
LOTUS LTS0101637
wikiData Q105329077