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[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-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 ebfe9d43-5f4c-4538-922b-2f0e06cb9d41
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-3,7,11,14-tetramethyl-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/C42H50O9/c1-6-7-8-9-16-21-32(43)51-41-24-28(4)40-23-27(3)36(50-38(47)30-19-14-11-15-20-30)42(40,48)34(44)26(2)22-31(35(40)45)33(41)39(41,5)25-49-37(46)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,33-34,36,44,48H,6-9,16,21,24-25H2,1-5H3/t28-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1
InChI Key KXCPWVIZOYSHPB-SCKZURTDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50O9
Molecular Weight 698.80 g/mol
Exact Mass 698.34548317 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.57
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 12

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-3,7,11,14-tetramethyl-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 + 0.9763 97.63%
Caco-2 - 0.8275 82.75%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7996 79.96%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9970 99.70%
P-glycoprotein inhibitior + 0.8355 83.55%
P-glycoprotein substrate + 0.7081 70.81%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.7465 74.65%
CYP2C9 inhibition - 0.6138 61.38%
CYP2C19 inhibition - 0.7449 74.49%
CYP2D6 inhibition - 0.9038 90.38%
CYP1A2 inhibition - 0.6267 62.67%
CYP2C8 inhibition + 0.7783 77.83%
CYP inhibitory promiscuity - 0.7376 73.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6287 62.87%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.5425 54.25%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5691 56.91%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7323 73.23%
Acute Oral Toxicity (c) III 0.5087 50.87%
Estrogen receptor binding + 0.8303 83.03%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.5986 59.86%
Glucocorticoid receptor binding + 0.8051 80.51%
Aromatase binding + 0.6267 62.67%
PPAR gamma + 0.7646 76.46%
Honey bee toxicity - 0.8246 82.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6550 65.50%
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 99.36% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 99.12% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 98.69% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.63% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 94.49% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.66% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.01% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.78% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.78% 83.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.00% 92.08%
CHEMBL3045 P05771 Protein kinase C beta 86.92% 97.63%
CHEMBL5255 O00206 Toll-like receptor 4 85.86% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.22% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.98% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.57% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.79% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.78% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.34% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.31% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.95% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.52% 95.50%
CHEMBL5028 O14672 ADAM10 80.27% 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 24827333
NPASS NPC246727
LOTUS LTS0041547
wikiData Q105147273