[(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-dien-5-yl] 3-hydroxybutanoate
| Internal ID | e0a94344-1c0f-4b29-a9bc-8ac6b294e032 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | [(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-dien-5-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29NO7/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/h4-7,11,13,15-16,21-22,26-27H,8-10,12H2,1-3H3/b5-4+,7-6+/t13?,15?,16-,21+,22-,24?/m0/s1 |
| InChI Key | CUSNRWPFVMRJDS-FXHNPDOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H29NO7 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(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-dien-5-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/04ce2ec0-7f94-11ee-908c-d59656a2ef01.jpg "2D Structure of [(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-dien-5-yl] 3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8784 | 87.84% |
| Caco-2 | - | 0.6700 | 67.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6228 | 62.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | + | 0.6589 | 65.89% |
| P-glycoprotein substrate | + | 0.7164 | 71.64% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.8765 | 87.65% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | - | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9687 | 96.87% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.7378 | 73.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6306 | 63.06% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5126 | 51.26% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | + | 0.5763 | 57.63% |
| Androgen receptor binding | + | 0.7797 | 77.97% |
| Thyroid receptor binding | - | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | - | 0.6462 | 64.62% |
| PPAR gamma | + | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6546 | 65.46% |
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 | 98.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.98% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.61% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.80% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.00% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.23% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.27% | 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 | 6451028 |
| LOTUS | LTS0227275 |
| wikiData | Q105103273 |