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Euphorbiaproliferin D

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 1bb603a8-99f7-452d-a756-e09eae0937db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
SMILES (Canonical) CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4=O)C(C)(C)OC(=O)C)(C2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=CC4=O)C(C)(C)OC(=O)C)([C@@H]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/m0/s1
InChI Key SRKVJOIQCZXSCT-PQTFDODOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44O12
Molecular Weight 668.70 g/mol
Exact Mass 668.28327683 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
RefChem:139490
CHEMBL1927833
CHEBI:69715
Q27138058

2D Structure

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2D Structure of Euphorbiaproliferin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.7743 77.43%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8226 82.26%
OATP1B3 inhibitior + 0.8265 82.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.9365 93.65%
P-glycoprotein substrate + 0.6956 69.56%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.6010 60.10%
CYP2C9 inhibition - 0.5290 52.90%
CYP2C19 inhibition - 0.5203 52.03%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.6669 66.69%
CYP2C8 inhibition + 0.7914 79.14%
CYP inhibitory promiscuity + 0.5664 56.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4974 49.74%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8931 89.31%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7231 72.31%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.6608 66.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7071 70.71%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding + 0.6767 67.67%
Glucocorticoid receptor binding + 0.8142 81.42%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.7560 75.60%
Honey bee toxicity - 0.7101 71.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6465 64.65%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL2581 P07339 Cathepsin D 99.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.94% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.16% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.40% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.68% 97.79%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.64% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.96% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.70% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.78% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.71% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.81% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.27% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.00% 97.09%
CHEMBL5028 O14672 ADAM10 81.90% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.61% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.72% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.03% 95.71%

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.
Euphorbia prolifera

Cross-Links

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PubChem 56601276
LOTUS LTS0095739
wikiData Q27138058