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[1,3a,10,11-Tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-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

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Internal ID 65569c4d-93e1-43ff-a1f8-cc7654f110bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H52N2O15/c1-23(2)39(52)58-33-25(4)34(55-26(5)47)35(56-27(6)48)38(59-40(53)30-14-12-18-45-20-30)42(9,10)17-16-24(3)36(51)44(60-29(8)50)22-43(11,37(32(33)44)57-28(7)49)61-41(54)31-15-13-19-46-21-31/h12-21,23-24,32-35,37-38H,4,22H2,1-3,5-11H3
InChI Key CWRPLMHGZHSFHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H52N2O15
Molecular Weight 848.90 g/mol
Exact Mass 848.33676896 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 17
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,3a,10,11-Tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.8510 85.10%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7361 73.61%
OATP2B1 inhibitior + 0.5662 56.62%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.8602 86.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.8601 86.01%
P-glycoprotein substrate + 0.5831 58.31%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.7450 74.50%
CYP2C9 inhibition - 0.6757 67.57%
CYP2C19 inhibition - 0.5599 55.99%
CYP2D6 inhibition - 0.8706 87.06%
CYP1A2 inhibition - 0.6086 60.86%
CYP2C8 inhibition + 0.7689 76.89%
CYP inhibitory promiscuity + 0.5883 58.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4568 45.68%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3677 36.77%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.7274 72.74%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5899 58.99%
Acute Oral Toxicity (c) III 0.5396 53.96%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.6608 66.08%
Glucocorticoid receptor binding + 0.7569 75.69%
Aromatase binding + 0.6050 60.50%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.6575 65.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9773 97.73%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.32% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.18% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.98% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.70% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.56% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.08% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.04% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.73% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 87.56% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.43% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.14% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.93% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.74% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.60% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.26% 93.10%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.88% 94.80%
CHEMBL2535 P11166 Glucose transporter 84.22% 98.75%
CHEMBL5028 O14672 ADAM10 83.96% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.36% 89.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.62% 91.43%
CHEMBL4208 P20618 Proteasome component C5 81.87% 90.00%
CHEMBL202 P00374 Dihydrofolate reductase 81.29% 89.92%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.25% 83.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.20% 82.69%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.10% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.37% 95.71%

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 dendroides

Cross-Links

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PubChem 85404540
LOTUS LTS0102823
wikiData Q104971478