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[6-[5-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] 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 f8c4011f-3bd9-4fc4-80a2-f28203897615
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O18/c1-24-32-18-37(63-29(6)52)48(54)50(32,8)39-23-38-49(7)15-14-31(17-30(49)13-16-51(38,68-24)69-39)64-40-20-34(56-10)45(26(3)60-40)66-42-22-36(58-12)47(28(5)62-42)67-43-21-35(57-11)46(27(4)61-43)65-41-19-33(55-9)44(53)25(2)59-41/h24-28,30-47,53H,13-23H2,1-12H3
InChI Key MUYAAJGBUFPHRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O18
Molecular Weight 983.20 g/mol
Exact Mass 982.55011576 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 18
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9519 95.19%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7623 76.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.8600 86.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7563 75.63%
P-glycoprotein substrate + 0.6555 65.55%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.8930 89.30%
CYP2C9 inhibition - 0.9110 91.10%
CYP2C19 inhibition - 0.8987 89.87%
CYP2D6 inhibition - 0.9652 96.52%
CYP1A2 inhibition - 0.7725 77.25%
CYP2C8 inhibition - 0.6091 60.91%
CYP inhibitory promiscuity - 0.9869 98.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.6521 65.21%
Skin corrosion - 0.8537 85.37%
Ames mutagenesis - 0.6719 67.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7231 72.31%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6714 67.14%
skin sensitisation - 0.9074 90.74%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6568 65.68%
Acute Oral Toxicity (c) I 0.3130 31.30%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding - 0.4945 49.45%
Glucocorticoid receptor binding + 0.7722 77.22%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.8018 80.18%
Honey bee toxicity - 0.6425 64.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9224 92.24%

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 96.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.26% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.55% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.89% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.29% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.67% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.84% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.19% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 87.00% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.73% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.34% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.14% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 85.55% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.44% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.99% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 83.10% 97.05%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.71% 87.16%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.53% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.66% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.09% 95.93%

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.
Asclepias tuberosa

Cross-Links

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PubChem 75163158
LOTUS LTS0263972
wikiData Q105172808