(1R,2R,4S,5S,9R)-4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione
| Internal ID | 063d8024-fabe-467e-ab04-2f2d61487310 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1R,2R,4S,5S,9R)-4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22N2O6/c1-23(2)32-20-18(12-28)31-21-24(15-11-26-16-9-5-3-7-13(15)16)19(29)14-8-4-6-10-17(14)27(24)22(30)25(20,21)33-23/h3-11,18,20-21,26,28H,12H2,1-2H3/t18-,20-,21+,24-,25-/m0/s1 |
| InChI Key | KRWUDKFCELFAOW-WPMHCKOESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H22N2O6 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S,9R)-4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione](https://plantaedb.com/storage/docs/compounds/2023/07/9bb2ee20-268d-11ee-a74f-2f454a729309.jpg "2D Structure of (1R,2R,4S,5S,9R)-4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8472 | 84.72% |
| Caco-2 | - | 0.6542 | 65.42% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6551 | 65.51% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7962 | 79.62% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9816 | 98.16% |
| BSEP inhibitior | + | 0.9075 | 90.75% |
| P-glycoprotein inhibitior | + | 0.8096 | 80.96% |
| P-glycoprotein substrate | - | 0.5591 | 55.91% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.7066 | 70.66% |
| CYP2C9 inhibition | + | 0.5268 | 52.68% |
| CYP2C19 inhibition | - | 0.6687 | 66.87% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.5865 | 58.65% |
| CYP2C8 inhibition | + | 0.4645 | 46.45% |
| CYP inhibitory promiscuity | - | 0.5253 | 52.53% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7316 | 73.16% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6145 | 61.45% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.8328 | 83.28% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | + | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.7367 | 73.67% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.6822 | 68.22% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8098 | 80.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.31% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.34% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.95% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.72% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.25% | 96.39% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.86% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.80% | 95.83% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.60% | 82.69% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.37% | 95.48% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.10% | 85.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.44% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.33% | 98.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.87% | 98.46% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.17% | 86.33% |
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