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[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-11-(benzoyloxymethyl)-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-7-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 5a516697-db5e-42cd-a38f-eec6454479fe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-11-(benzoyloxymethyl)-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-7-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)COC(=O)C6=CC=CC=C6)O)O)O)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)COC(=O)C6=CC=CC=C6)O)O)O)C)C
InChI InChI=1S/C42H50O10/c1-5-6-7-8-15-20-32(43)52-41-23-27(3)40-22-26(2)34(44)42(40,49)35(45)30(24-50-37(47)28-16-11-9-12-17-28)21-31(36(40)46)33(41)39(41,4)25-51-38(48)29-18-13-10-14-19-29/h9-14,16-19,21-22,27,31,33-35,44-45,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,33-,34+,35-,39+,40+,41+,42-/m1/s1
InChI Key BQYYMYUZQHMYLY-NXASRMORSA-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 5.20
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,5R,6R,9S,10R,11R,12S,14R)-11-(benzoyloxymethyl)-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-7-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 + 0.9527 95.27%
Caco-2 - 0.8460 84.60%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7983 79.83%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.8117 81.17%
P-glycoprotein substrate + 0.7227 72.27%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.8544 85.44%
CYP2C9 inhibition - 0.5424 54.24%
CYP2C19 inhibition - 0.7208 72.08%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.7596 75.96%
CYP2C8 inhibition + 0.7855 78.55%
CYP inhibitory promiscuity - 0.7757 77.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6618 66.18%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.6411 64.11%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8409 84.09%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5783 57.83%
skin sensitisation - 0.8900 89.00%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7350 73.50%
Acute Oral Toxicity (c) III 0.4254 42.54%
Estrogen receptor binding + 0.8350 83.50%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding + 0.7902 79.02%
Aromatase binding + 0.5821 58.21%
PPAR gamma + 0.7536 75.36%
Honey bee toxicity - 0.8264 82.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6350 63.50%
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 98.41% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 97.68% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.61% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.53% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL240 Q12809 HERG 96.12% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.11% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.32% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 91.87% 98.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.86% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.10% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL3045 P05771 Protein kinase C beta 87.61% 97.63%
CHEMBL5255 O00206 Toll-like receptor 4 85.44% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.38% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.14% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.13% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.16% 91.49%

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 24827563
NPASS NPC29917
LOTUS LTS0268818
wikiData Q104944635