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[(1S,2S,4R,5S,6R,7S,9R,12R)-12-acetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-[[(2R)-2-methylbutanoyl]oxymethyl]-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 496da3e2-0298-4238-af5f-9a6c3a1f1f04
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name [(1S,2S,4R,5S,6R,7S,9R,12R)-12-acetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-[[(2R)-2-methylbutanoyl]oxymethyl]-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45NO12/c1-8-20(2)30(40)45-19-35-27(47-32(42)24-11-13-44-18-24)15-26-29(46-22(4)39)36(35,49-33(26,5)6)34(7,43)16-25(14-21(3)38)28(35)48-31(41)23-10-9-12-37-17-23/h9-13,17-18,20,25-29,43H,8,14-16,19H2,1-7H3/t20-,25+,26-,27+,28+,29-,34+,35-,36+/m1/s1
InChI Key QRNRKUWRPDOION-CGAVACIZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45NO12
Molecular Weight 683.70 g/mol
Exact Mass 683.29417587 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4R,5S,6R,7S,9R,12R)-12-acetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-[[(2R)-2-methylbutanoyl]oxymethyl]-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 + 0.9593 95.93%
Caco-2 - 0.8114 81.14%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5925 59.25%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.7976 79.76%
OATP1B3 inhibitior + 0.8855 88.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.8405 84.05%
P-glycoprotein substrate + 0.6660 66.60%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate + 0.6060 60.60%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition + 0.6319 63.19%
CYP2C9 inhibition - 0.8022 80.22%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.7458 74.58%
CYP2C8 inhibition + 0.8535 85.35%
CYP inhibitory promiscuity - 0.7673 76.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5750 57.50%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7038 70.38%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5235 52.35%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9087 90.87%
Acute Oral Toxicity (c) III 0.4796 47.96%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding + 0.6296 62.96%
Glucocorticoid receptor binding + 0.7256 72.56%
Aromatase binding + 0.6354 63.54%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.7204 72.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9796 97.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 98.89% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.40% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.82% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.22% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.78% 93.10%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.14% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.86% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.56% 99.23%
CHEMBL202 P00374 Dihydrofolate reductase 88.14% 89.92%
CHEMBL2535 P11166 Glucose transporter 87.65% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.20% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.20% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.91% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.86% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.21% 85.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.08% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.16% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.69% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.40% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.90% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.88% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.64% 90.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.58% 98.75%

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.
Celastrus angulata

Cross-Links

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PubChem 163189182
LOTUS LTS0231800
wikiData Q105226515