[(5R,12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] (3S)-3-hydroxybutanoate
| Internal ID | 65baa0ed-f2f3-45c3-9391-650cb489c26b |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | [(5R,12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] (3S)-3-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO7/c1-4-5-6-7-17-20-14-11-18(28)24(3,32-19(29)10-13(2)26)23(30)15(14)12-25-9-8-16(27)22(31-17)21(20)25/h4-7,11-13,16,21-22,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t13-,16-,21+,22-,24+/m0/s1 |
| InChI Key | UOPRBHLVKJBASE-NPSIJGIGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO7 |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(5R,12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] (3S)-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c6fb4460-85e1-11ee-afd3-2b99b770ad67.jpg "2D Structure of [(5R,12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] (3S)-3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8664 | 86.64% |
| Caco-2 | - | 0.6901 | 69.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9575 | 95.75% |
| P-glycoprotein inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein substrate | + | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8995 | 89.95% |
| CYP2C9 inhibition | - | 0.8467 | 84.67% |
| CYP2C19 inhibition | - | 0.8738 | 87.38% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.6232 | 62.32% |
| CYP inhibitory promiscuity | - | 0.8326 | 83.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5734 | 57.34% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4475 | 44.75% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6835 | 68.35% |
| Acute Oral Toxicity (c) | III | 0.5587 | 55.87% |
| Estrogen receptor binding | + | 0.5409 | 54.09% |
| Androgen receptor binding | + | 0.7866 | 78.66% |
| Thyroid receptor binding | - | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7546 | 75.46% |
| Aromatase binding | - | 0.6487 | 64.87% |
| PPAR gamma | + | 0.5864 | 58.64% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4183 | 41.83% |
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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.85% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.68% | 92.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.42% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.50% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.83% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.52% | 94.78% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.09% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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 | 163042630 |
| LOTUS | LTS0139416 |
| wikiData | Q105276513 |