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[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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 5e312a15-f111-4426-8e61-c11bec58f3cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
SMILES (Canonical) CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)COC(=O)C5=CC=CC=C5)C4=O)CO)O)O)OC(=O)C6=CC=CC=C6)C)C
SMILES (Isomeric) CCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)C5=CC=CC=C5)C4=O)CO)O)O)OC(=O)C6=CC=CC=C6)C)C
InChI InChI=1S/C42H50O10/c1-5-6-7-8-15-20-32(44)52-41-23-27(3)40-22-26(2)36(51-38(48)29-18-13-10-14-19-29)42(40,49)34(45)30(24-43)21-31(35(40)46)33(41)39(41,4)25-50-37(47)28-16-11-9-12-17-28/h9-14,16-19,21-22,27,31,33-34,36,43,45,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1
InChI Key NNFUSJQVOIASDU-BUIOBAMWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50O10
Molecular Weight 714.80 g/mol
Exact Mass 714.34039779 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9437 94.37%
Caco-2 - 0.8402 84.02%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7847 78.47%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.8983 89.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.8171 81.71%
P-glycoprotein substrate + 0.7767 77.67%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.7569 75.69%
CYP2C9 inhibition - 0.5136 51.36%
CYP2C19 inhibition - 0.7515 75.15%
CYP2D6 inhibition - 0.9124 91.24%
CYP1A2 inhibition - 0.7779 77.79%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.7801 78.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6898 68.98%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.6412 64.12%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8381 83.81%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5691 56.91%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7418 74.18%
Acute Oral Toxicity (c) III 0.4966 49.66%
Estrogen receptor binding + 0.8366 83.66%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding + 0.5966 59.66%
Glucocorticoid receptor binding + 0.7892 78.92%
Aromatase binding + 0.6093 60.93%
PPAR gamma + 0.7466 74.66%
Honey bee toxicity - 0.7991 79.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6681 66.81%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2996 Q05655 Protein kinase C delta 99.79% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 98.48% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.93% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 96.11% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 95.53% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.02% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.78% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.13% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.62% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL3045 P05771 Protein kinase C beta 89.38% 97.63%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.78% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 86.48% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.26% 92.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.12% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 83.86% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.75% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.08% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.90% 89.00%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%

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 esula

Cross-Links

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PubChem 24827455
NPASS NPC214417
LOTUS LTS0275871
wikiData Q105182125