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[(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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 0f31f7a5-5cc1-4593-8355-1094438bcecb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=COC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
InChI InChI=1S/C34H39NO15/c1-17(36)44-16-33-26(46-19(3)38)23(45-18(2)37)13-32(7,42)34(33)27(47-20(4)39)24(31(5,6)50-34)25(48-29(40)21-9-8-11-35-14-21)28(33)49-30(41)22-10-12-43-15-22/h8-12,14-15,23-28,42H,13,16H2,1-7H3/t23-,24+,25+,26-,27+,28+,32-,33-,34-/m0/s1
InChI Key ABAGHXFECGIRKT-BGFKHHOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H39NO15
Molecular Weight 701.70 g/mol
Exact Mass 701.23196954 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.10
H-Bond Acceptor 16
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 [(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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 + 0.9286 92.86%
Caco-2 - 0.8088 80.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5971 59.71%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.8537 85.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.8685 86.85%
P-glycoprotein substrate + 0.5383 53.83%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.5659 56.59%
CYP2C9 inhibition - 0.8299 82.99%
CYP2C19 inhibition - 0.8092 80.92%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.7273 72.73%
CYP2C8 inhibition + 0.8234 82.34%
CYP inhibitory promiscuity - 0.8112 81.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5602 56.02%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8411 84.11%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6562 65.62%
Acute Oral Toxicity (c) III 0.4162 41.62%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7007 70.07%
Thyroid receptor binding + 0.6379 63.79%
Glucocorticoid receptor binding + 0.7047 70.47%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7097 70.97%
Honey bee toxicity - 0.7931 79.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5205 52.05%
Fish aquatic toxicity + 0.9339 93.39%

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 98.20% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.09% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.55% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 96.46% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.20% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.14% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.95% 94.45%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.23% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.94% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.85% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.34% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.96% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.83% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.05% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 85.56% 83.82%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.69% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL2039 P27338 Monoamine oxidase B 81.55% 92.51%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.22% 91.24%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.03% 91.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.66% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 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.
Celastrus angulata

Cross-Links

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PubChem 162993282
LOTUS LTS0102620
wikiData Q104908489