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[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-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-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-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 68694afb-0f73-489f-a91c-31c359934cda
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-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-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H80O19/c1-24-40(53)45(58-11)41(54)47(64-24)68-44-27(4)63-39(21-35(44)57-10)67-43-26(3)62-38(20-34(43)56-9)66-42-25(2)61-37(19-33(42)55-8)65-30-14-17-50(23-59-28(5)52)29(18-30)12-13-32-31(50)15-16-48(6)46-36-22-60-49(46,7)70-51(32,48)69-36/h12,24-27,30-47,53-54H,13-23H2,1-11H3/t24?,25?,26?,27?,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40+,41?,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-/m0/s1
InChI Key CFYGAVFYQUECOC-TWNLTVEASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H80O19
Molecular Weight 997.20 g/mol
Exact Mass 996.52938032 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-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-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-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 + 0.9290 92.90%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7585 75.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8352 83.52%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9669 96.69%
P-glycoprotein inhibitior + 0.7535 75.35%
P-glycoprotein substrate + 0.7383 73.83%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.9540 95.40%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8914 89.14%
CYP2C8 inhibition + 0.7455 74.55%
CYP inhibitory promiscuity - 0.8897 88.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5082 50.82%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6135 61.35%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7737 77.37%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7819 78.19%
skin sensitisation - 0.8890 88.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8262 82.62%
Acute Oral Toxicity (c) I 0.4891 48.91%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding + 0.5402 54.02%
Glucocorticoid receptor binding + 0.7965 79.65%
Aromatase binding + 0.6918 69.18%
PPAR gamma + 0.8229 82.29%
Honey bee toxicity - 0.6280 62.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9473 94.73%

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 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.00% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.43% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.00% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.31% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.01% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.43% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.80% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.88% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.83% 92.94%
CHEMBL5028 O14672 ADAM10 84.69% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.56% 95.71%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.51% 91.65%
CHEMBL2581 P07339 Cathepsin D 83.39% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 83.25% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 82.07% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.78% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.47% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.08% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.04% 91.19%

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 162982268
LOTUS LTS0130505
wikiData Q104957253