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[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate

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 c86a90d2-bce5-4f95-b6e3-f21f4fa2801d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C(C)C)O
SMILES (Isomeric) CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C(C)C)O
InChI InChI=1S/C54H92O25/c1-10-11-17-20-30-21-18-15-13-12-14-16-19-22-32(56)73-45-40(64)42(28(8)69-53(45)78-44-36(60)33(57)26(6)67-52(44)71-30)76-54-47(75-49(66)25(4)5)46(79-51-38(62)35(59)34(58)31(23-55)72-51)43(29(9)70-54)77-50-39(63)37(61)41(27(7)68-50)74-48(65)24(2)3/h24-31,33-47,50-55,57-64H,10-23H2,1-9H3/t26-,27+,28+,29+,30+,31-,33+,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,50+,51+,52+,53+,54+/m1/s1
InChI Key ACLPPWVIYZWHOU-SOONERGXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H92O25
Molecular Weight 1141.30 g/mol
Exact Mass 1140.59276842 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5841 58.41%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8510 85.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.8280 82.80%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.5933 59.33%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.6558 65.58%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.8390 83.90%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8740 87.40%
CYP2C8 inhibition + 0.6099 60.99%
CYP inhibitory promiscuity - 0.9696 96.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7479 74.79%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7071 70.71%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7040 70.40%
skin sensitisation - 0.9276 92.76%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8839 88.39%
Acute Oral Toxicity (c) III 0.6304 63.04%
Estrogen receptor binding + 0.8319 83.19%
Androgen receptor binding + 0.5950 59.50%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.7142 71.42%
Aromatase binding + 0.6118 61.18%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.7589 75.89%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5088 50.88%
Fish aquatic toxicity + 0.9481 94.81%

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
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.17% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.71% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.44% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.32% 93.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.62% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.39% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 91.14% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.12% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.30% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.12% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.94% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.32% 95.50%
CHEMBL4072 P07858 Cathepsin B 86.88% 93.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.66% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.66% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.30% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.15% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.00% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.33% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.95% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 83.20% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.30% 92.32%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.56% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.48% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 80.70% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.27% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 80.23% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Decalobanthus mammosus

Cross-Links

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PubChem 10630073
LOTUS LTS0251485
wikiData Q104909172