20,28-Dihydroxy-4,11,18,25-tetrazaheptacyclo[14.11.1.02,15.03,12.05,10.017,26.019,24]octacosa-2(15),3,5,7,9,11,13,17,19(24),20,22,25-dodecaene-9-carboxamide
| Internal ID | 0474a156-a67b-4c0d-ba09-fcfa7b92e7ce |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 20,28-dihydroxy-4,11,18,25-tetrazaheptacyclo[14.11.1.02,15.03,12.05,10.017,26.019,24]octacosa-2(15),3,5,7,9,11,13,17,19(24),20,22,25-dodecaene-9-carboxamide |
| SMILES (Canonical) | C1C2C(C(C3=C2C4=NC5=CC=CC(=C5N=C4C=C3)C(=O)N)C6=NC7=C(C=CC=C7O)N=C61)O |
| SMILES (Isomeric) | C1C2C(C(C3=C2C4=NC5=CC=CC(=C5N=C4C=C3)C(=O)N)C6=NC7=C(C=CC=C7O)N=C61)O |
| InChI | InChI=1S/C25H17N5O3/c26-25(33)11-3-1-4-13-20(11)28-15-8-7-10-18(22(15)29-13)12-9-16-23(19(10)24(12)32)30-21-14(27-16)5-2-6-17(21)31/h1-8,12,19,24,31-32H,9H2,(H2,26,33) |
| InChI Key | GXPOPLPOQDCTPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H17N5O3 |
| Molecular Weight | 435.40 g/mol |
| Exact Mass | 435.13313942 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 20,28-Dihydroxy-4,11,18,25-tetrazaheptacyclo[14.11.1.02,15.03,12.05,10.017,26.019,24]octacosa-2(15),3,5,7,9,11,13,17,19(24),20,22,25-dodecaene-9-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/bfa81080-859a-11ee-a770-29702c57917b.jpg "2D Structure of 20,28-Dihydroxy-4,11,18,25-tetrazaheptacyclo[14.11.1.02,15.03,12.05,10.017,26.019,24]octacosa-2(15),3,5,7,9,11,13,17,19(24),20,22,25-dodecaene-9-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.8643 | 86.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7696 | 76.96% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8423 | 84.23% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.5152 | 51.52% |
| P-glycoprotein substrate | - | 0.6151 | 61.51% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.7485 | 74.85% |
| CYP2C9 inhibition | - | 0.7699 | 76.99% |
| CYP2C19 inhibition | - | 0.5823 | 58.23% |
| CYP2D6 inhibition | - | 0.7992 | 79.92% |
| CYP1A2 inhibition | + | 0.7151 | 71.51% |
| CYP2C8 inhibition | + | 0.7394 | 73.94% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.8326 | 83.26% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7097 | 70.97% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8991 | 89.91% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.7931 | 79.31% |
| Thyroid receptor binding | + | 0.6121 | 61.21% |
| Glucocorticoid receptor binding | + | 0.7950 | 79.50% |
| Aromatase binding | + | 0.6267 | 62.67% |
| PPAR gamma | + | 0.8605 | 86.05% |
| Honey bee toxicity | - | 0.8730 | 87.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8269 | 82.69% |
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 | 98.51% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.83% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.02% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.24% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.19% | 95.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.72% | 93.04% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.24% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814233 |
| LOTUS | LTS0270107 |
| wikiData | Q104167576 |