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(1,3a,10,13-tetraacetyloxy-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 6e107667-121e-4ab1-be0a-37dbb48da678
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name (1,3a,10,13-tetraacetyloxy-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) CC1CC2(C(C1OC(=O)C)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1CC2(C(C1OC(=O)C)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)31(45-32(41)25-11-10-14-35-17-25)26(42-21(4)36)15-19(2)28(43-22(5)37)27-29(44-23(6)38)20(3)16-34(27,30(18)40)46-24(7)39/h10-14,17-18,20,26-29,31H,2,15-16H2,1,3-9H3
InChI Key APGJIZMEZKWGNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H43NO11
Molecular Weight 641.70 g/mol
Exact Mass 641.28361119 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,3a,10,13-tetraacetyloxy-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 + 0.9807 98.07%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6494 64.94%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.8844 88.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.9315 93.15%
P-glycoprotein substrate + 0.6135 61.35%
CYP3A4 substrate + 0.6861 68.61%
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 + 0.7263 72.63%
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 - 0.9090 90.90%
Skin irritation - 0.7361 73.61%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6701 67.01%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.6670 66.70%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.4720 47.20%
Acute Oral Toxicity (c) III 0.5037 50.37%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.6775 67.75%
Thyroid receptor binding + 0.6333 63.33%
Glucocorticoid receptor binding + 0.7619 76.19%
Aromatase binding + 0.5988 59.88%
PPAR gamma + 0.7200 72.00%
Honey bee toxicity - 0.6636 66.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 97.04% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.90% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.54% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.56% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.78% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 89.56% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.89% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.56% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 87.26% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.92% 94.80%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.86% 81.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.68% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.48% 97.33%
CHEMBL2535 P11166 Glucose transporter 83.42% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.89% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 81.64% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.38% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.70% 89.00%

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 163022040
LOTUS LTS0038051
wikiData Q104916249