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[9,10-Diacetyloxy-21-[acetyloxy(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate

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 85091865-89ed-4613-882d-f8082cf102dc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [9,10-diacetyloxy-21-[acetyloxy(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H54O19/c1-12-25(49)28-29-39(10,30(56-21(6)46)24-13-14-54-16-24)31(58-33(51)19(2)3)32(59-34(52)20(4)5)45-41-18-55-27(50)15-26(41)38(9)17-42(41)44(61-23(8)48,36(38)57-22(7)47)37(60-35(28)53)43(29,45)63-40(11,62-42)64-45/h13-14,16,19-20,26,29-32,36-37,49H,12,15,17-18H2,1-11H3
InChI Key ZNTIIEMPTOVEOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H54O19
Molecular Weight 898.90 g/mol
Exact Mass 898.32592949 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 19
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 [9,10-Diacetyloxy-21-[acetyloxy(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7514 75.14%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.7670 76.70%
OATP1B3 inhibitior + 0.8095 80.95%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9916 99.16%
P-glycoprotein inhibitior + 0.8094 80.94%
P-glycoprotein substrate + 0.7340 73.40%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.5837 58.37%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition + 0.7550 75.50%
CYP2C9 inhibition - 0.7049 70.49%
CYP2C19 inhibition - 0.7566 75.66%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.7809 78.09%
CYP2C8 inhibition + 0.7951 79.51%
CYP inhibitory promiscuity - 0.7634 76.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5403 54.03%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.6554 65.54%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7381 73.81%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8046 80.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4664 46.64%
Acute Oral Toxicity (c) III 0.3926 39.26%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6187 61.87%
Glucocorticoid receptor binding + 0.7688 76.88%
Aromatase binding + 0.6887 68.87%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.6668 66.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.36% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.45% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.64% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.47% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.24% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.96% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.94% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 87.46% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.15% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.03% 89.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.18% 92.62%
CHEMBL5028 O14672 ADAM10 86.02% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.51% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.32% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.34% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.78% 94.80%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.45% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.43% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.31% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.95% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.62% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.14% 94.62%

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 163068543
LOTUS LTS0275254
wikiData Q105380200