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[2,10,13-Triacetyloxy-1-benzoyloxy-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-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 f6d1d342-454b-4e4b-a4f6-008ad6e0c484
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [2,10,13-triacetyloxy-1-benzoyloxy-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-9-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C
SMILES (Isomeric) CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C
InChI InChI=1S/C43H51NO14/c1-23(2)38(49)55-33-25(4)32(53-26(5)45)31-36(56-39(50)29-15-12-11-13-16-29)42(10,58-28(7)47)22-43(31,52)35(48)24(3)18-19-41(8,9)37(34(33)54-27(6)46)57-40(51)30-17-14-20-44-21-30/h11-21,23-24,31-34,36-37,52H,4,22H2,1-3,5-10H3
InChI Key YEQKDAHCGDUGOP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H51NO14
Molecular Weight 805.90 g/mol
Exact Mass 805.33095530 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.69
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,10,13-Triacetyloxy-1-benzoyloxy-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-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 + 0.9804 98.04%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6005 60.05%
OATP2B1 inhibitior + 0.7022 70.22%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.8936 89.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9965 99.65%
P-glycoprotein inhibitior + 0.8812 88.12%
P-glycoprotein substrate + 0.5252 52.52%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.6197 61.97%
CYP2C9 inhibition - 0.7502 75.02%
CYP2C19 inhibition - 0.6532 65.32%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.6901 69.01%
CYP2C8 inhibition + 0.7570 75.70%
CYP inhibitory promiscuity - 0.7200 72.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4807 48.07%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3790 37.90%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.7109 71.09%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5870 58.70%
Acute Oral Toxicity (c) III 0.4945 49.45%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7326 73.26%
Thyroid receptor binding + 0.6786 67.86%
Glucocorticoid receptor binding + 0.7633 76.33%
Aromatase binding + 0.6028 60.28%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9624 96.24%

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 98.41% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 97.64% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.17% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.70% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.14% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.73% 95.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.87% 94.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.94% 83.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.92% 98.75%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 85.48% 91.43%
CHEMBL5028 O14672 ADAM10 85.08% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.54% 95.89%
CHEMBL2535 P11166 Glucose transporter 83.10% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.02% 85.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.88% 96.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.84% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 81.76% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.73% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.60% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.57% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.33% 82.69%

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 peplus

Cross-Links

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PubChem 163035857
LOTUS LTS0019167
wikiData Q105347362