PlantaeDB Logo
Login Sign-up

[(1S,2S,3aS,5S,6E,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

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

Top
Internal ID a870a17b-a393-449f-81cc-f199c8205355
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1S,2S,3aS,5S,6E,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1C=CC(C(CC(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C
SMILES (Isomeric) C[C@H]1/C=C/C([C@H](C[C@@H](C(=C)[C@H]([C@@H]2[C@@H]([C@@](C[C@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C
InChI InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m0/s1
InChI Key MBIDOILZBVMYQI-FVZZGVKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H45NO13
Molecular Weight 699.70 g/mol
Exact Mass 699.28909049 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2S,3aS,5S,6E,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6187 61.87%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.8599 85.99%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9953 99.53%
P-glycoprotein inhibitior + 0.9315 93.15%
P-glycoprotein substrate + 0.5828 58.28%
CYP3A4 substrate + 0.6885 68.85%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.5778 57.78%
CYP2C9 inhibition - 0.7916 79.16%
CYP2C19 inhibition - 0.6307 63.07%
CYP2D6 inhibition - 0.8989 89.89%
CYP1A2 inhibition - 0.5510 55.10%
CYP2C8 inhibition + 0.8321 83.21%
CYP inhibitory promiscuity - 0.6863 68.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5501 55.01%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6953 69.53%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7076 70.76%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.6774 67.74%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5939 59.39%
Acute Oral Toxicity (c) III 0.5089 50.89%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.7157 71.57%
Thyroid receptor binding + 0.6553 65.53%
Glucocorticoid receptor binding + 0.7943 79.43%
Aromatase binding + 0.6263 62.63%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9612 96.12%

Targets

Top

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.60% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.89% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.35% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.67% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.47% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.04% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.92% 81.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL2535 P11166 Glucose transporter 87.59% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.74% 91.24%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.60% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.47% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.09% 90.17%
CHEMBL4208 P20618 Proteasome component C5 83.78% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.41% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.39% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.97% 85.14%
CHEMBL5028 O14672 ADAM10 82.90% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.82% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.67% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.03% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.71% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.67% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.13% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

Plants that contains it

Top
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

Top
PubChem 163191091
LOTUS LTS0025115
wikiData Q105160769