PlantaeDB Logo
Login Sign-up

methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,16-dihydroxy-8,12,14-trimethyl-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

Top
Internal ID 10f15cef-ba28-42cc-9056-ed0f125840c4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,16-dihydroxy-8,12,14-trimethyl-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/C41H52O19/c1-12-37-15-25-35(9,28(54-19(3)43)24-13-14-52-16-24)29(55-20(4)44)30(56-21(5)45)41(50)36(10)27(26(31(48)51-11)53-18(2)42)34(8)17-38(36,49)40(58-23(7)47,32(34)57-22(6)46)33(59-37)39(25,41)60-37/h13-14,16,25-30,32-33,49-50H,12,15,17H2,1-11H3/t25-,26-,27+,28+,29+,30-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+/m1/s1
InChI Key GARCWJZVXQVAPG-IWHDISAMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H52O19
Molecular Weight 848.80 g/mol
Exact Mass 848.31027942 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,16-dihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8991 89.91%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4567 45.67%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.7791 77.91%
OATP1B3 inhibitior + 0.8443 84.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.8128 81.28%
P-glycoprotein substrate + 0.7378 73.78%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition + 0.5307 53.07%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.9178 91.78%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.8970 89.70%
CYP2C8 inhibition + 0.7035 70.35%
CYP inhibitory promiscuity - 0.8112 81.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4535 45.35%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.6790 67.90%
Skin corrosion - 0.9041 90.41%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5014 50.14%
skin sensitisation - 0.8655 86.55%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6881 68.81%
Acute Oral Toxicity (c) I 0.3938 39.38%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.6271 62.71%
Glucocorticoid receptor binding + 0.7480 74.80%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.6801 68.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8779 87.79%

Targets

Top

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 98.84% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.28% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 92.26% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.94% 91.19%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.99% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.19% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.62% 97.79%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.25% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.83% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.62% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.47% 94.08%

Plants that contains it

Top
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

Top
PubChem 162928385
LOTUS LTS0249509
wikiData Q105005591