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[(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[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 41c690ff-fe9c-43c9-947b-c70c12e26eea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H47NO11/c1-19(2)33(42)46-30-22(5)17-36(48-25(8)40)28(30)29(45-24(7)39)21(4)16-27(44-23(6)38)32(35(9,10)14-13-20(3)31(36)41)47-34(43)26-12-11-15-37-18-26/h11-15,18-20,22,27-30,32H,4,16-17H2,1-3,5-10H3/b14-13+/t20-,22-,27+,28-,29-,30-,32+,36+/m0/s1
InChI Key SOUJZUVPZWHMBM-BJIGCHOMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47NO11
Molecular Weight 669.80 g/mol
Exact Mass 669.31491132 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[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 + 0.9807 98.07%
Caco-2 - 0.8272 82.72%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6494 64.94%
OATP2B1 inhibitior - 0.5624 56.24%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.8844 88.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.9166 91.66%
P-glycoprotein substrate + 0.6585 65.85%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.5844 58.44%
CYP2C9 inhibition - 0.7473 74.73%
CYP2C19 inhibition - 0.5797 57.97%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.6106 61.06%
CYP2C8 inhibition + 0.7338 73.38%
CYP inhibitory promiscuity - 0.6044 60.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5120 51.20%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7361 73.61%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6582 65.82%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.6670 66.70%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5867 58.67%
Acute Oral Toxicity (c) III 0.5037 50.37%
Estrogen receptor binding + 0.7476 74.76%
Androgen receptor binding + 0.6989 69.89%
Thyroid receptor binding + 0.6303 63.03%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.7137 71.37%
Honey bee toxicity - 0.6204 62.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9309 93.09%

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 99.44% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.42% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.37% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.69% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.39% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 93.59% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 92.44% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.71% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.05% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.81% 91.24%
CHEMBL2535 P11166 Glucose transporter 87.70% 98.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.40% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.70% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.38% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.25% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.17% 97.25%
CHEMBL202 P00374 Dihydrofolate reductase 84.10% 89.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.03% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.72% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.96% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.58% 97.33%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.30% 96.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.24% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 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 characias

Cross-Links

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PubChem 162990049
LOTUS LTS0247561
wikiData Q105257215