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[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] 1-methyl-6-oxopyridine-3-carboxylate

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 20a68701-ac2f-4e42-a06b-f2fd0c67bc1d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H50N2O20/c1-20(46)57-19-42-34(61-23(4)49)30(59-21(2)47)29-32(60-22(3)48)43(42)41(8,56)33(31(35(42)62-24(5)50)63-36(52)25-12-13-28(51)45(9)17-25)64-38(54)39(6,55)15-14-27-26(11-10-16-44-27)37(53)58-18-40(29,7)65-43/h10-13,16-17,29-35,55-56H,14-15,18-19H2,1-9H3/t29-,30-,31+,32-,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1
InChI Key ZCWPTLWVODLXTA-PLVBNVFYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H50N2O20
Molecular Weight 914.90 g/mol
Exact Mass 914.29569199 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 22
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] 1-methyl-6-oxopyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7032 70.32%
Caco-2 - 0.8485 84.85%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3406 34.06%
OATP2B1 inhibitior - 0.7242 72.42%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9044 90.44%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.8011 80.11%
P-glycoprotein substrate + 0.7430 74.30%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 0.5834 58.34%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.6171 61.71%
CYP2C9 inhibition - 0.6916 69.16%
CYP2C19 inhibition - 0.7131 71.31%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.8054 80.54%
CYP inhibitory promiscuity - 0.7173 71.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5288 52.88%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.8082 80.82%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5338 53.38%
skin sensitisation - 0.9058 90.58%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6749 67.49%
Acute Oral Toxicity (c) III 0.5758 57.58%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.6638 66.38%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.6747 67.47%
PPAR gamma + 0.8052 80.52%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7770 77.70%

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 98.94% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.31% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.67% 95.17%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.40% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.79% 82.69%
CHEMBL1951 P21397 Monoamine oxidase A 95.68% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.64% 81.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.88% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.58% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.80% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.46% 94.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.06% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.54% 93.00%
CHEMBL4208 P20618 Proteasome component C5 88.34% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.26% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 87.73% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.87% 95.56%
CHEMBL3891 P07384 Calpain 1 85.82% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.68% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.40% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.24% 100.00%
CHEMBL204 P00734 Thrombin 80.17% 96.01%

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 163009058
LOTUS LTS0039369
wikiData Q105371767