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12-o-Decanoylphorbol-13-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 ebc91a3f-b2c7-4da7-ace3-e55e267ae05c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
IUPAC Name [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1
InChI Key UYRXGTWBDKFNED-SVOQZPEWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O8
Molecular Weight 560.70 g/mol
Exact Mass 560.33491849 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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CHEMBL4872180
CHEBI:70537
Q27138868
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

2D Structure

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2D Structure of 12-o-Decanoylphorbol-13-acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 - 0.7666 76.66%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7776 77.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6275 62.75%
BSEP inhibitior + 0.8863 88.63%
P-glycoprotein inhibitior + 0.7920 79.20%
P-glycoprotein substrate + 0.6647 66.47%
CYP3A4 substrate + 0.6726 67.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9180 91.80%
CYP3A4 inhibition - 0.6727 67.27%
CYP2C9 inhibition + 0.8939 89.39%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6229 62.29%
CYP inhibitory promiscuity - 0.8148 81.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9213 92.13%
Skin irritation + 0.4927 49.27%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4375 43.75%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6658 66.58%
Acute Oral Toxicity (c) III 0.4712 47.12%
Estrogen receptor binding + 0.7325 73.25%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding - 0.5177 51.77%
Glucocorticoid receptor binding + 0.7404 74.04%
Aromatase binding + 0.7424 74.24%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.8428 84.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7376 73.76%
Fish aquatic toxicity + 0.9894 98.94%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 10 nM
 Potency
 via Super-PRED
CHEMBL299 P17252 Protein kinase C alpha 2.5 nM
 Ki
 via Super-PRED
CHEMBL3045 P05771 Protein kinase C beta 1.8 nM
 Ki
 via Super-PRED
CHEMBL2996 Q05655 Protein kinase C delta 0.8 nM
 Ki
 via Super-PRED
CHEMBL3582 Q02156 Protein kinase C epsilon 0.45 nM
 Ki
 via Super-PRED
CHEMBL2938 P05129 Protein kinase C gamma 4.9 nM
 Ki
 via Super-PRED
CHEMBL3638 Q8IV61 RAS guanyl releasing protein 3 82 nM
 EC50
 via Super-PRED
CHEMBL1293232 Q16637 Survival motor neuron protein 15.8 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.33% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.70% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.71% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.34% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.87% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.53% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.04% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.99% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.79% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.84% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.70% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.61% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.26% 85.94%
CHEMBL4794 Q8NER1 Vanilloid receptor 81.09% 98.97%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.68% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.43% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.41% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.25% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9894037
NPASS NPC196500