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(2S,3R,4S,5S,6R)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 2118c00a-b97b-44d2-9701-825dd11ca388
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H74Cl2O16/c1-5-7-11-25-13-9-15-29(49)21-34(62-4)28-18-32(54)40(36(20-28)64-48-46(60)44(58)42(56)38(24-52)66-48)26(12-8-6-2)14-10-16-30(50)22-33(61-3)27-17-31(53)39(25)35(19-27)63-47-45(59)43(57)41(55)37(23-51)65-47/h17-20,25-26,29-30,33-34,37-38,41-48,51-60H,5-16,21-24H2,1-4H3/t25-,26-,29+,30+,33+,34+,37+,38+,41+,42+,43-,44-,45+,46+,47+,48+/m0/s1
InChI Key ZYGXVSICEXXAKB-HFFFYWSISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74Cl2O16
Molecular Weight 978.00 g/mol
Exact Mass 976.4353917 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6456 64.56%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6464 64.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.9001 90.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate - 0.5726 57.26%
CYP3A4 substrate + 0.6500 65.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8256 82.56%
CYP3A4 inhibition - 0.9380 93.80%
CYP2C9 inhibition - 0.7748 77.48%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.7553 75.53%
CYP2C8 inhibition + 0.7392 73.92%
CYP inhibitory promiscuity - 0.8326 83.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7938 79.38%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.8014 80.14%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6782 67.82%
Human Ether-a-go-go-Related Gene inhibition + 0.8680 86.80%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6379 63.79%
Acute Oral Toxicity (c) III 0.5611 56.11%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.6707 67.07%
Thyroid receptor binding + 0.5464 54.64%
Glucocorticoid receptor binding + 0.6553 65.53%
Aromatase binding + 0.5678 56.78%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.7997 79.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5668 56.68%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.42% 92.94%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.34% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.06% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 91.27% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.06% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.32% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.78% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.45% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.67% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.65% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.56% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 85.96% 92.50%
CHEMBL220 P22303 Acetylcholinesterase 85.55% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.55% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.36% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.31% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.30% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.30% 91.49%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.66% 93.56%

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 14841696
LOTUS LTS0256255
wikiData Q105386146