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[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-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 4811858c-851a-4d3a-9042-79f829248677
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C41H56O10/c1-8-9-10-11-15-18-31(42)51-40-21-26(5)39-20-25(4)33(43)41(39,48)34(44)29(22-49-36(46)27(6)24(2)3)19-30(35(39)45)32(40)38(40,7)23-50-37(47)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,32-34,43-44,48H,8-11,15,18,21-23H2,1-7H3/t26-,27-,30+,32-,33+,34-,38+,39+,40+,41-/m1/s1
InChI Key BZHZKTXZUYERIW-PMXUOFSVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O10
Molecular Weight 708.90 g/mol
Exact Mass 708.38734798 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-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 + 0.9612 96.12%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8361 83.61%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8083 80.83%
P-glycoprotein substrate + 0.7621 76.21%
CYP3A4 substrate + 0.7133 71.33%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.8297 82.97%
CYP2C9 inhibition + 0.7160 71.60%
CYP2C19 inhibition - 0.7039 70.39%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.7159 71.59%
CYP2C8 inhibition + 0.7675 76.75%
CYP inhibitory promiscuity - 0.8071 80.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6435 64.35%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.6700 67.00%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7322 73.22%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5647 56.47%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.4389 43.89%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.5903 59.03%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.7519 75.19%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6150 61.50%
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 98.79% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 98.30% 90.17%
CHEMBL2581 P07339 Cathepsin D 98.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.39% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.27% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 95.16% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.66% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL4072 P07858 Cathepsin B 90.31% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.28% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.32% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.19% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.44% 83.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.70% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL3045 P05771 Protein kinase C beta 83.44% 97.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.21% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.00% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.86% 97.14%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.09% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 81.98% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.45% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.74% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.58% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.52% 93.00%

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 esula

Cross-Links

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PubChem 163042404
LOTUS LTS0105172
wikiData Q104950466