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[19,21,22,24-Tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-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 afeab9fe-588c-429d-92ff-56a0e3c55ba8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H56N2O19/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3
InChI Key MECDTIYWPHEDGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H56N2O19
Molecular Weight 940.90 g/mol
Exact Mass 940.34772756 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [19,21,22,24-Tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-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 + 0.6330 63.30%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4249 42.49%
OATP2B1 inhibitior - 0.5815 58.15%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.8013 80.13%
P-glycoprotein substrate + 0.7766 77.66%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 0.5834 58.34%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.6295 62.95%
CYP2C9 inhibition - 0.5638 56.38%
CYP2C19 inhibition - 0.5318 53.18%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.7029 70.29%
CYP2C8 inhibition + 0.8169 81.69%
CYP inhibitory promiscuity + 0.5232 52.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5000 50.00%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8270 82.70%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6844 68.44%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8934 89.34%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6017 60.17%
Acute Oral Toxicity (c) III 0.4986 49.86%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.6639 66.39%
Glucocorticoid receptor binding + 0.7878 78.78%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.7933 79.33%
Honey bee toxicity - 0.6827 68.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6150 61.50%
Fish aquatic toxicity + 0.8993 89.93%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 97.66% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.94% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.42% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.06% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.91% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 90.87% 89.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.48% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.62% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.20% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.87% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.85% 96.90%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.27% 95.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.06% 91.24%
CHEMBL4208 P20618 Proteasome component C5 85.32% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.43% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.42% 81.11%
CHEMBL5028 O14672 ADAM10 83.86% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.50% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.01% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.94% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.02% 91.07%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.93% 93.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.40% 89.50%

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.
Semialarium mexicanum

Cross-Links

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PubChem 163008801
LOTUS LTS0095123
wikiData Q105162125