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[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-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 5209b559-429f-4b38-aabb-2dd47a32deb1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H49NO14/c1-19(2)34(45)51-29-21(4)28(48-22(5)40)27-32(52-35(46)26-13-12-16-39-17-26)37(11,53-25(8)43)18-38(27,47)31(44)20(3)14-15-36(9,10)33(50-24(7)42)30(29)49-23(6)41/h12-17,19-20,27-30,32-33,47H,4,18H2,1-3,5-11H3/b15-14+/t20-,27-,28-,29-,30+,32+,33+,37+,38+/m0/s1
InChI Key BGTYTYNLNDDALC-NYIQPXAHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H49NO14
Molecular Weight 743.80 g/mol
Exact Mass 743.31530524 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-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 + 0.9768 97.68%
Caco-2 - 0.8444 84.44%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6116 61.16%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9951 99.51%
P-glycoprotein inhibitior + 0.9092 90.92%
P-glycoprotein substrate + 0.5355 53.55%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.5153 51.53%
CYP2C9 inhibition - 0.7871 78.71%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.7203 72.03%
CYP2C8 inhibition + 0.7282 72.82%
CYP inhibitory promiscuity - 0.8558 85.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5143 51.43%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.6959 69.59%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5077 50.77%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6377 63.77%
skin sensitisation - 0.6887 68.87%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5587 55.87%
Acute Oral Toxicity (c) III 0.4975 49.75%
Estrogen receptor binding + 0.7691 76.91%
Androgen receptor binding + 0.7183 71.83%
Thyroid receptor binding + 0.6492 64.92%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding + 0.6380 63.80%
PPAR gamma + 0.7427 74.27%
Honey bee toxicity - 0.6672 66.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8655 86.55%

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 98.22% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.04% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.85% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 94.30% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.12% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.92% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.66% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.33% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.12% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.93% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.92% 92.88%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.07% 94.80%
CHEMBL2535 P11166 Glucose transporter 84.05% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.85% 90.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.32% 91.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.44% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.70% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.67% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.53% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.20% 83.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.12% 91.07%
CHEMBL5028 O14672 ADAM10 80.92% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.82% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%

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 11007138
LOTUS LTS0104314
wikiData Q104935725