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Proliferin C

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 a435e97e-4135-4ab8-8a6d-9009847be745
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-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=CC4OC(=O)C)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=C[C@H]4OC(=O)C)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/C38H48O13/c1-10-28(43)48-30-20(2)18-38(51-24(6)42)29(30)32(47-22(4)40)37-19-45-36(9,34(38)49-33(44)25-14-12-11-13-15-25)31(37)26(35(7,8)50-23(5)41)16-17-27(37)46-21(3)39/h11-17,20,26-27,29-32,34H,10,18-19H2,1-9H3/t20-,26-,27+,29+,30-,31-,32+,34+,36+,37+,38+/m0/s1
InChI Key LYOFMZYFNGVKDZ-HAHDCZOJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H48O13
Molecular Weight 712.80 g/mol
Exact Mass 712.30949158 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
RefChem:176187
CHEBI:69725
CHEMBL1927842
Q27138069

2D Structure

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2D Structure of Proliferin C

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 - 0.7895 78.95%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior + 0.8265 82.65%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9971 99.71%
P-glycoprotein inhibitior + 0.9267 92.67%
P-glycoprotein substrate + 0.7156 71.56%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
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 + 0.7821 78.21%
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 - 0.8953 89.53%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7784 77.84%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5554 55.54%
skin sensitisation - 0.6608 66.08%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7458 74.58%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7058 70.58%
Thyroid receptor binding + 0.6781 67.81%
Glucocorticoid receptor binding + 0.7952 79.52%
Aromatase binding + 0.6570 65.70%
PPAR gamma + 0.7703 77.03%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6365 63.65%
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 98.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.34% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.57% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.69% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.54% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.32% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 89.49% 91.49%
CHEMBL5028 O14672 ADAM10 86.83% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.47% 96.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.22% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.67% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.23% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.61% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.72% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.72% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.65% 100.00%

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.
Euphorbia prolifera

Cross-Links

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PubChem 46217848
NPASS NPC298547
LOTUS LTS0249304
wikiData Q27138069