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Methyl 2-acetyloxy-2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-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 ddfb5ae3-53da-41fa-a548-8ee10a656cb3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl 2-acetyloxy-2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H52O18/c1-17(2)36-14-24-34(9,27(53-19(4)42)23-12-13-51-15-23)28(54-20(5)43)29(55-21(6)44)40(49)35(10)26(25(30(46)50-11)52-18(3)41)33(8)16-37(35,47)38(48,31(33)56-22(7)45)32(57-36)39(24,40)58-36/h12-13,15,17,24-29,31-32,47-49H,14,16H2,1-11H3
InChI Key YYQILFDODHPZSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O18
Molecular Weight 820.80 g/mol
Exact Mass 820.31536481 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-acetyloxy-2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-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 + 0.8291 82.91%
Caco-2 - 0.8454 84.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5413 54.13%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.7967 79.67%
OATP1B3 inhibitior + 0.9053 90.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.7994 79.94%
P-glycoprotein substrate + 0.6970 69.70%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition - 0.5413 54.13%
CYP2C9 inhibition - 0.9146 91.46%
CYP2C19 inhibition - 0.9296 92.96%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition - 0.8786 87.86%
CYP2C8 inhibition + 0.6460 64.60%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4645 46.45%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8940 89.40%
Skin irritation - 0.7164 71.64%
Skin corrosion - 0.8981 89.81%
Ames mutagenesis + 0.6222 62.22%
Human Ether-a-go-go-Related Gene inhibition - 0.3728 37.28%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.8593 85.93%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5521 55.21%
Acute Oral Toxicity (c) III 0.4952 49.52%
Estrogen receptor binding + 0.7636 76.36%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.6138 61.38%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7501 75.01%
Honey bee toxicity - 0.6554 65.54%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9037 90.37%

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 98.45% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.88% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.28% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.78% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.72% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.31% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.82% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.81% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.69% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.64% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.12% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.31% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.15% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 84.01% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.87% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.06% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL5028 O14672 ADAM10 81.70% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.39% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.74% 94.42%

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 162963803
LOTUS LTS0130865
wikiData Q105368862