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[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylbut-2-enoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate

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 fd9c02f9-9da9-4752-a0ed-fdefd57df68f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
IUPAC Name [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylbut-2-enoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)C(=CC)C)C
SMILES (Isomeric) CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)C(=CC)C)C
InChI InChI=1S/C32H44O9/c1-9-17(3)27(35)40-16-29(8)25-23-12-22(15-39-21(7)33)14-30(37)24(11-19(5)26(30)34)32(23,38)20(6)13-31(25,29)41-28(36)18(4)10-2/h10-12,17,20,23-25,37-38H,9,13-16H2,1-8H3/t17?,20-,23+,24-,25-,29-,30-,31+,32-/m1/s1
InChI Key YIFUIDOIBAUFGE-URYIKBBASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O9
Molecular Weight 572.70 g/mol
Exact Mass 572.29853298 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-13-(2-methylbut-2-enoyloxy)-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.7613 76.13%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9637 96.37%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9093 90.93%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.8381 83.81%
P-glycoprotein substrate + 0.5719 57.19%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7971 79.71%
CYP2C9 inhibition - 0.5908 59.08%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8970 89.70%
CYP2C8 inhibition + 0.5956 59.56%
CYP inhibitory promiscuity - 0.8831 88.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6546 65.46%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.5728 57.28%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4042 40.42%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5001 50.01%
skin sensitisation - 0.8607 86.07%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6281 62.81%
Acute Oral Toxicity (c) III 0.4132 41.32%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding + 0.6150 61.50%
Glucocorticoid receptor binding + 0.8212 82.12%
Aromatase binding + 0.8151 81.51%
PPAR gamma + 0.6819 68.19%
Honey bee toxicity - 0.7074 70.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 95.69% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL4208 P20618 Proteasome component C5 88.59% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 88.31% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.24% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 85.90% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.74% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.04% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.86% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.37% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.21% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.09% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%

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 caerulescens

Cross-Links

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PubChem 162819099
LOTUS LTS0112725
wikiData Q105348822