28-Hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione
| Internal ID | 3675eea8-a7f3-42dc-b763-ea7b4e61342c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 28-hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione |
| SMILES (Canonical) | C1C2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2C6C1(C7=CC=CC=C7N6)O |
| SMILES (Isomeric) | C1C2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2C6C1(C7=CC=CC=C7N6)O |
| InChI | InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2 |
| InChI Key | HYHLSEUXMRFVND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H18N4O3 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.13789045 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 28-Hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38d34120-8599-11ee-8b25-87f0327e69ae.jpg "2D Structure of 28-Hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | - | 0.7459 | 74.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5491 | 54.91% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein inhibitior | - | 0.4874 | 48.74% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6886 | 68.86% |
| CYP2C9 substrate | + | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.6407 | 64.07% |
| CYP2C19 inhibition | - | 0.6540 | 65.40% |
| CYP2D6 inhibition | - | 0.7647 | 76.47% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | - | 0.5627 | 56.27% |
| CYP inhibitory promiscuity | - | 0.7494 | 74.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.8117 | 81.17% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5658 | 56.58% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7370 | 73.70% |
| Acute Oral Toxicity (c) | III | 0.5424 | 54.24% |
| Estrogen receptor binding | + | 0.5543 | 55.43% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.6045 | 60.45% |
| Aromatase binding | - | 0.5353 | 53.53% |
| PPAR gamma | + | 0.8268 | 82.68% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6890 | 68.90% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.21% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.87% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.93% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.14% | 96.39% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.42% | 96.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.58% | 82.69% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.17% | 92.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.06% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.95% | 98.46% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.61% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.09% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.06% | 96.67% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.88% | 80.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.90% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.76% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.57% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44208995 |
| LOTUS | LTS0201326 |
| wikiData | Q104168516 |