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Methyl 2-[2,3,15,16-tetraacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-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 656c6377-9886-4b53-a121-5dab8397437f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl 2-[2,3,15,16-tetraacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H52O21/c1-12-26(51)29-30-38(9,31(57-20(3)46)25-13-14-55-16-25)32(58-21(4)47)33(59-22(5)48)44-40(18-56-19(2)45)27(15-28(52)54-11)37(8)17-41(40)43(62-24(7)50,35(37)60-23(6)49)36(61-34(29)53)42(30,44)64-39(10,63-41)65-44/h13-14,16,27,30-33,35-36,51H,12,15,17-18H2,1-11H3
InChI Key ZMVOXHGSZWDJHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H52O21
Molecular Weight 916.90 g/mol
Exact Mass 916.30010866 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[2,3,15,16-tetraacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-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 + 0.9927 99.27%
Caco-2 - 0.8399 83.99%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6951 69.51%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.7094 70.94%
OATP1B3 inhibitior + 0.8774 87.74%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.8169 81.69%
P-glycoprotein substrate + 0.7386 73.86%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.5837 58.37%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition + 0.7087 70.87%
CYP2C9 inhibition - 0.8454 84.54%
CYP2C19 inhibition - 0.8355 83.55%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8198 81.98%
CYP2C8 inhibition + 0.8094 80.94%
CYP inhibitory promiscuity - 0.8057 80.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5371 53.71%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7596 75.96%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6468 64.68%
Acute Oral Toxicity (c) I 0.4068 40.68%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.7724 77.24%
Thyroid receptor binding + 0.6075 60.75%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding + 0.6983 69.83%
PPAR gamma + 0.7795 77.95%
Honey bee toxicity - 0.6912 69.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9931 99.31%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.75% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.74% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.61% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.63% 91.49%
CHEMBL5028 O14672 ADAM10 91.26% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.87% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.42% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.81% 94.80%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.77% 95.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.57% 92.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.28% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.83% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.14% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.93% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.79% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.68% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.96% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.87% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.33% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.32% 94.42%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%

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.
Chukrasia tabularis

Cross-Links

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PubChem 162983483
LOTUS LTS0057472
wikiData Q105379750