Baraphenazine F
| Internal ID | 5663adbe-d057-4e87-a235-54b8c07cf2e8 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | (1R,17R,29R)-11,21,29-trihydroxy-16-oxa-6,13,19,26-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.018,27.020,25]nonacosa-2(15),3,5,7,9,11,13,18,20(25),21,23,26-dodecaene-8-carboxylic acid |
| SMILES (Canonical) | C1C2C(C(C3=NC4=C(C=CC=C4O)N=C31)OC5=C2C=CC6=NC7=C(C=CC(=C7N=C65)O)C(=O)O)O |
| SMILES (Isomeric) | C1[C@H]2[C@H]([C@@H](C3=NC4=C(C=CC=C4O)N=C31)OC5=C2C=CC6=NC7=C(C=CC(=C7N=C65)O)C(=O)O)O |
| InChI | InChI=1S/C25H16N4O6/c30-15-3-1-2-12-18(15)28-20-14(26-12)8-11-9-4-6-13-19(23(9)35-24(20)22(11)32)29-21-16(31)7-5-10(25(33)34)17(21)27-13/h1-7,11,22,24,30-32H,8H2,(H,33,34)/t11-,22-,24-/m1/s1 |
| InChI Key | GTOOBNVUAQLCTL-HAZYUSCYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H16N4O6 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.10698424 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.8777 | 87.77% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6233 | 62.33% |
| OATP2B1 inhibitior | + | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | + | 0.5999 | 59.99% |
| P-glycoprotein substrate | - | 0.7232 | 72.32% |
| CYP3A4 substrate | + | 0.5562 | 55.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.9618 | 96.18% |
| CYP2C9 inhibition | - | 0.8242 | 82.42% |
| CYP2C19 inhibition | - | 0.7258 | 72.58% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | + | 0.7106 | 71.06% |
| CYP2C8 inhibition | + | 0.7318 | 73.18% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7422 | 74.22% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.7239 | 72.39% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4725 | 47.25% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5318 | 53.18% |
| Acute Oral Toxicity (c) | III | 0.6080 | 60.80% |
| Estrogen receptor binding | + | 0.7304 | 73.04% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | + | 0.7130 | 71.30% |
| Aromatase binding | + | 0.5866 | 58.66% |
| PPAR gamma | + | 0.7349 | 73.49% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5953 | 59.53% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.21% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.40% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.06% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.05% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.16% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.14% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.53% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.50% | 100.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.01% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721017 |
| LOTUS | LTS0015449 |
| wikiData | Q105019142 |