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[(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-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 6089fd1b-ad88-4b72-b982-4ba3c4a93a35
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-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-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/C39H45NO11/c1-22-16-17-38(7,8)35(50-37(46)29-15-12-18-40-21-29)30(47-25(4)41)19-23(2)32(48-26(5)42)31-33(49-36(45)28-13-10-9-11-14-28)24(3)20-39(31,34(22)44)51-27(6)43/h9-18,21-22,24,30-33,35H,2,19-20H2,1,3-8H3/b17-16+/t22-,24-,30+,31-,32-,33-,35+,39+/m0/s1
InChI Key QFVVHXVVJYGDMQ-TUEGUWBKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H45NO11
Molecular Weight 703.80 g/mol
Exact Mass 703.29926125 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.40
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-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-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 + 0.9838 98.38%
Caco-2 - 0.8351 83.51%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6446 64.46%
OATP2B1 inhibitior + 0.5699 56.99%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.8804 88.04%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.9295 92.95%
P-glycoprotein substrate + 0.6106 61.06%
CYP3A4 substrate + 0.6834 68.34%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.7349 73.49%
CYP2C9 inhibition - 0.6789 67.89%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.5783 57.83%
CYP2C8 inhibition + 0.7770 77.70%
CYP inhibitory promiscuity + 0.6246 62.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4850 48.50%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7778 77.78%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7701 77.01%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.6983 69.83%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4506 45.06%
Acute Oral Toxicity (c) III 0.5268 52.68%
Estrogen receptor binding + 0.7781 77.81%
Androgen receptor binding + 0.6921 69.21%
Thyroid receptor binding + 0.6654 66.54%
Glucocorticoid receptor binding + 0.8011 80.11%
Aromatase binding + 0.6069 60.69%
PPAR gamma + 0.7371 73.71%
Honey bee toxicity - 0.6612 66.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9816 98.16%

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 99.53% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.94% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.53% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.08% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.08% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.76% 89.34%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.52% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.11% 94.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.17% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.04% 97.33%
CHEMBL5028 O14672 ADAM10 83.60% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.73% 94.08%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.48% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.64% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.51% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.50% 91.07%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.64% 96.39%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.53% 94.80%
CHEMBL2996 Q05655 Protein kinase C delta 80.30% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.29% 93.00%

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 163033122
LOTUS LTS0087850
wikiData Q105219807