[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
| Internal ID | 439f3eb6-944a-4526-a266-3993fc0cf6a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H37NO10/c1-18(34)39-22-14-15-30(5,38)32-25(41-28(37)21-13-10-16-33-17-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24-,25+,26-,30-,31-,32-/m0/s1 |
| InChI Key | GTTSSNILRZPHSK-RSCAUIJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H37NO10 |
| Molecular Weight | 595.60 g/mol |
| Exact Mass | 595.24174638 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL1796138 |
![2D Structure of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/62d1c1b0-246b-11ee-8383-ab8428d6c8bf.jpg "2D Structure of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.7653 | 76.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.8396 | 83.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | + | 0.8788 | 87.88% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | + | 0.5566 | 55.66% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.7145 | 71.45% |
| CYP2C8 inhibition | + | 0.8539 | 85.39% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5009 | 50.09% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.8807 | 88.07% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8223 | 82.23% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4764 | 47.64% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7401 | 74.01% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | + | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | + | 0.6878 | 68.78% |
| Aromatase binding | + | 0.5611 | 56.11% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.8486 | 84.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.8479 | 84.79% |
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 | 97.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.80% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.06% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.91% | 89.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 86.13% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.91% | 91.07% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.47% | 92.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.40% | 97.79% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.21% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.14% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.67% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.47% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.47% | 94.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.11% | 93.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.09% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 44598212 |
| NPASS | NPC84815 |
| LOTUS | LTS0272828 |
| wikiData | Q105019438 |