5,6,12-Trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione
| Internal ID | 0249bb2b-36c5-4122-b192-416a23aac70d |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione |
| SMILES (Canonical) | CC1=CC2C(C(=C(C3C2(C(=O)CC(C(C(CC1)O)O)OC)C(=O)NC3CC(C)C)C)C)O |
| SMILES (Isomeric) | CC1=CC2C(C(=C(C3C2(C(=O)CC(C(C(CC1)O)O)OC)C(=O)NC3CC(C)C)C)C)O |
| InChI | InChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31) |
| InChI Key | SEJALNVFDONJGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO6 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5,6,12-Trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/281382c0-8657-11ee-a9fb-4fd353ae5cc4.jpg "2D Structure of 5,6,12-Trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.5935 | 59.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6650 | 66.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | - | 0.7261 | 72.61% |
| P-glycoprotein inhibitior | - | 0.6200 | 62.00% |
| P-glycoprotein substrate | + | 0.6386 | 63.86% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.8714 | 87.14% |
| CYP2C9 inhibition | - | 0.7319 | 73.19% |
| CYP2C19 inhibition | - | 0.7931 | 79.31% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.7445 | 74.45% |
| CYP2C8 inhibition | - | 0.6261 | 62.61% |
| CYP inhibitory promiscuity | - | 0.8279 | 82.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5495 | 54.95% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7146 | 71.46% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6138 | 61.38% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6544 | 65.44% |
| Acute Oral Toxicity (c) | III | 0.4328 | 43.28% |
| Estrogen receptor binding | - | 0.5387 | 53.87% |
| Androgen receptor binding | + | 0.6550 | 65.50% |
| Thyroid receptor binding | - | 0.4930 | 49.30% |
| Glucocorticoid receptor binding | + | 0.6742 | 67.42% |
| Aromatase binding | + | 0.5369 | 53.69% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.7446 | 74.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7496 | 74.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 94.27% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.08% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.07% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.42% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.13% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.48% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.20% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.98% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.73% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.61% | 93.56% |
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 | 72830947 |
| LOTUS | LTS0077029 |
| wikiData | Q104197217 |