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[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl]oxyoxan-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 1ada1409-41a6-419a-83b4-55ca5cd501fc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(C(CCCCCCCCCCCCCCC(=O)CCCCCCCC(C(C)NC(=O)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
SMILES (Isomeric) C[C@H]([C@@H](CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H]([C@@H](C)NC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI InChI=1S/C48H82N2O15/c1-32(49-34(3)51)42(60-37(6)54)29-25-22-18-20-24-28-41(58)27-23-19-16-14-12-10-11-13-15-17-21-26-30-43(33(2)50-35(4)52)64-48-47(63-40(9)57)46(62-39(8)56)45(61-38(7)55)44(65-48)31-59-36(5)53/h32-33,42-48H,10-31H2,1-9H3,(H,49,51)(H,50,52)/t32-,33-,42-,43-,44-,45+,46+,47-,48-/m1/s1
InChI Key OOMYKZXZPDLZEL-OHNWZYSQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82N2O15
Molecular Weight 927.20 g/mol
Exact Mass 926.57151991 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl]oxyoxan-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 - 0.5654 56.54%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8818 88.18%
OATP2B1 inhibitior + 0.5694 56.94%
OATP1B1 inhibitior + 0.8765 87.65%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.7613 76.13%
P-glycoprotein substrate - 0.6082 60.82%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition - 0.7857 78.57%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.7808 78.08%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.9092 90.92%
CYP2C8 inhibition - 0.7791 77.91%
CYP inhibitory promiscuity - 0.8254 82.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6887 68.87%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8173 81.73%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7016 70.16%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9199 91.99%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7154 71.54%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.8346 83.46%
Androgen receptor binding + 0.5263 52.63%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.7901 79.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5124 51.24%
Fish aquatic toxicity + 0.6634 66.34%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.88% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.48% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.76% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 92.66% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.26% 97.21%
CHEMBL1829 O15379 Histone deacetylase 3 91.18% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.53% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.71% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.53% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.30% 94.33%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 86.98% 97.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.88% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.31% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.16% 85.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.09% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.97% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.03% 82.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.02% 90.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.77% 83.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.30% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.14% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.33% 94.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.14% 92.95%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.38% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 80.35% 97.79%

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 163003218
LOTUS LTS0274260
wikiData Q105195485