3-Butan-2-yl-12-hydroxy-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
| Internal ID | 7b45417d-20f6-4565-84ad-42a29fe3e191 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-butan-2-yl-12-hydroxy-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H25N5O4/c1-3-13(2)19-24(34)30-17-11-7-5-9-15(17)26(35)12-18-22(32)28-21(31(19)25(26)30)20-27-16-10-6-4-8-14(16)23(33)29(18)20/h4-11,13,18-19,21,25,35H,3,12H2,1-2H3,(H,28,32) |
| InChI Key | PZOAJKRRXRFASI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H25N5O4 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.19065430 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Butan-2-yl-12-hydroxy-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ad139360-85d6-11ee-83a0-dd55d3bc369c.jpg "2D Structure of 3-Butan-2-yl-12-hydroxy-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.7060 | 70.60% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9214 | 92.14% |
| BSEP inhibitior | + | 0.8835 | 88.35% |
| P-glycoprotein inhibitior | + | 0.7637 | 76.37% |
| P-glycoprotein substrate | + | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.6469 | 64.69% |
| CYP2C19 inhibition | - | 0.7626 | 76.26% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.7369 | 73.69% |
| CYP2C8 inhibition | + | 0.5376 | 53.76% |
| CYP inhibitory promiscuity | - | 0.6840 | 68.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.8238 | 82.38% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3599 | 35.99% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4741 | 47.41% |
| Acute Oral Toxicity (c) | III | 0.5282 | 52.82% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.7049 | 70.49% |
| Thyroid receptor binding | + | 0.5760 | 57.60% |
| Glucocorticoid receptor binding | + | 0.7141 | 71.41% |
| Aromatase binding | + | 0.5588 | 55.88% |
| PPAR gamma | + | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.8704 | 87.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6922 | 69.22% |
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 | 98.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.48% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.45% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.90% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.58% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.25% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.27% | 90.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.91% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.23% | 97.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.98% | 85.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.97% | 92.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.53% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75951334 |
| LOTUS | LTS0237773 |
| wikiData | Q104195600 |