5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,19-triene-3,18-dione
| Internal ID | 0d3e0500-3b66-4263-b279-403ae08f024b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,19-triene-3,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-13,16-19,22,25,27,29,33-34H,8,14-15H2,1-4H3,(H,35,37) |
| InChI Key | VZGSTMNMTIQFGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H37N3O3 |
| Molecular Weight | 511.70 g/mol |
| Exact Mass | 511.28349205 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,19-triene-3,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6d5b86a0-8708-11ee-a1ef-5fa07ac51327.jpg "2D Structure of 5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,19-triene-3,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4461 | 44.61% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9858 | 98.58% |
| P-glycoprotein inhibitior | + | 0.8067 | 80.67% |
| P-glycoprotein substrate | + | 0.7339 | 73.39% |
| CYP3A4 substrate | + | 0.7170 | 71.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | + | 0.7662 | 76.62% |
| CYP2C9 inhibition | + | 0.5478 | 54.78% |
| CYP2C19 inhibition | + | 0.5749 | 57.49% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.6454 | 64.54% |
| CYP2C8 inhibition | + | 0.6771 | 67.71% |
| CYP inhibitory promiscuity | + | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4860 | 48.60% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9643 | 96.43% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6554 | 65.54% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7061 | 70.61% |
| Acute Oral Toxicity (c) | II | 0.3806 | 38.06% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | + | 0.8065 | 80.65% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.7391 | 73.91% |
| Honey bee toxicity | - | 0.6254 | 62.54% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5653 | 56.53% |
| Fish aquatic toxicity | + | 0.9051 | 90.51% |
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 | 99.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.08% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.17% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.87% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.03% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.89% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.57% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.02% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.88% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.47% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.44% | 97.79% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.21% | 95.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.26% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.19% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.63% | 95.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.19% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.44% | 94.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.31% | 97.64% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.08% | 89.63% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.68% | 98.75% |
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compound!
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| PubChem | 162936695 |
| LOTUS | LTS0041274 |
| wikiData | Q104200021 |