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[3,5-Dihydroxy-2-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-6-methyloxan-4-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 5698cde4-a930-4c2d-96f8-c090c1a99dfe
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [3,5-dihydroxy-2-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-6-methyloxan-4-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-35(54)47(66-37-26(7)59-45(62-29)33(52)32(37)51)60-27(8)38(41)67-48-36(55)42(65-44(57)24(4)5)39(28(9)61-48)68-46-34(53)40(31(50)25(6)58-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3
InChI Key UTZOTQBKIJDMFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O20
Molecular Weight 979.20 g/mol
Exact Mass 978.53994500 g/mol
Topological Polar Surface Area (TPSA) 274.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-Dihydroxy-2-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-6-methyloxan-4-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 + 0.5932 59.32%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7447 74.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.8440 84.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8701 87.01%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate + 0.6241 62.41%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8997 89.97%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.8899 88.99%
CYP2C19 inhibition - 0.8420 84.20%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.9158 91.58%
CYP2C8 inhibition + 0.5714 57.14%
CYP inhibitory promiscuity - 0.9772 97.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7506 75.06%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7205 72.05%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5915 59.15%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8997 89.97%
Acute Oral Toxicity (c) III 0.6861 68.61%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.5542 55.42%
Thyroid receptor binding - 0.5152 51.52%
Glucocorticoid receptor binding + 0.6822 68.22%
Aromatase binding + 0.6195 61.95%
PPAR gamma + 0.7410 74.10%
Honey bee toxicity - 0.8141 81.41%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6263 62.63%
Fish aquatic toxicity + 0.9654 96.54%

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 97.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.09% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.91% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.96% 92.62%
CHEMBL1914 P06276 Butyrylcholinesterase 92.98% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.60% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.84% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.81% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.41% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.09% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.68% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.58% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.51% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 87.43% 92.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.85% 83.00%
CHEMBL1968 P07099 Epoxide hydrolase 1 86.83% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.95% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.63% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.49% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.91% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 82.39% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.86% 95.50%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.10% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.00% 96.38%

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 85229782
LOTUS LTS0072423
wikiData Q105279192