PlantaeDB Logo
Login Sign-up

[2,7-Diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-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 36cdf620-3228-4187-b993-3c3afbad4cf1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [2,7-diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
SMILES (Canonical) CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C5=CN=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C5=CN=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C39H44N2O11/c1-8-29(44)50-31-22(4)17-39(52-24(6)43)30(31)33(48-23(5)42)38-20-47-37(7,36(39)51-35(46)26-12-10-16-41-19-26)32(38)27(21(2)3)13-14-28(38)49-34(45)25-11-9-15-40-18-25/h9-16,18-19,22,27-28,30-33,36H,2,8,17,20H2,1,3-7H3
InChI Key ZONUZKYONKQNDQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H44N2O11
Molecular Weight 716.80 g/mol
Exact Mass 716.29451022 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2,7-Diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 - 0.8228 82.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8521 85.21%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.8769 87.69%
P-glycoprotein substrate + 0.7098 70.98%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition + 0.6672 66.72%
CYP2C9 inhibition - 0.6629 66.29%
CYP2C19 inhibition - 0.5862 58.62%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8445 84.45%
CYP inhibitory promiscuity + 0.7146 71.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7437 74.37%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.7732 77.32%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6537 65.37%
Acute Oral Toxicity (c) III 0.5804 58.04%
Estrogen receptor binding + 0.7675 76.75%
Androgen receptor binding + 0.7024 70.24%
Thyroid receptor binding + 0.6659 66.59%
Glucocorticoid receptor binding + 0.7241 72.41%
Aromatase binding + 0.5768 57.68%
PPAR gamma + 0.7520 75.20%
Honey bee toxicity - 0.6324 63.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6448 64.48%
Fish aquatic toxicity + 0.9895 98.95%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.70% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.64% 89.34%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.34% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.93% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.02% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.32% 81.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.22% 94.80%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.07% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.32% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.86% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.07% 94.45%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.95% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.31% 94.33%

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 seguieriana subsp. seguieriana

Cross-Links

Top
PubChem 77911662
LOTUS LTS0234214
wikiData Q105380599