14-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
| Internal ID | b6d736dd-55e6-4bc0-884f-0e9b56163493 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 14-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C |
| InChI | InChI=1S/C26H29N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,18,32H,5,9,11-13H2,1-4H3,(H,27,30) |
| InChI Key | XRIDAPFEFSQMPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29N3O4 |
| Molecular Weight | 447.50 g/mol |
| Exact Mass | 447.21580641 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9883dc40-80bd-11ee-b46e-7b29d28a9ee8.jpg "2D Structure of 14-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9344 | 93.44% |
| Caco-2 | - | 0.7102 | 71.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | + | 0.6325 | 63.25% |
| P-glycoprotein substrate | + | 0.6502 | 65.02% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.5939 | 59.39% |
| CYP2C9 inhibition | - | 0.6431 | 64.31% |
| CYP2C19 inhibition | - | 0.6095 | 60.95% |
| CYP2D6 inhibition | - | 0.8097 | 80.97% |
| CYP1A2 inhibition | - | 0.8345 | 83.45% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6163 | 61.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6912 | 69.12% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8004 | 80.04% |
| Acute Oral Toxicity (c) | III | 0.6218 | 62.18% |
| Estrogen receptor binding | + | 0.7411 | 74.11% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.6665 | 66.65% |
| Aromatase binding | + | 0.7814 | 78.14% |
| PPAR gamma | + | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.7522 | 75.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.02% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.34% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.98% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.99% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.27% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.38% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.03% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.68% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.52% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.64% | 90.71% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.45% | 98.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.95% | 95.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 76714039 |
| LOTUS | LTS0059592 |
| wikiData | Q104201273 |