11,15-Dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
| Internal ID | a0d193b6-886d-404f-a8d9-9b8594381693 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione |
| SMILES (Canonical) | CN1C(=O)C2(C3=C(C4=C(C5=CC=CC=C5N4C2(C1=O)O)OC)NC6=CC=CC=C63)O |
| SMILES (Isomeric) | CN1C(=O)C2(C3=C(C4=C(C5=CC=CC=C5N4C2(C1=O)O)OC)NC6=CC=CC=C63)O |
| InChI | InChI=1S/C22H17N3O5/c1-24-19(26)21(28)15-11-7-3-5-9-13(11)23-16(15)17-18(30-2)12-8-4-6-10-14(12)25(17)22(21,29)20(24)27/h3-10,23,28-29H,1-2H3 |
| InChI Key | TVJHJRXOIAMNSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H17N3O5 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 403.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11,15-Dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b07b9b60-7f7d-11ee-af7d-6309c226caa1.jpg "2D Structure of 11,15-Dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5768 | 57.68% |
| Caco-2 | - | 0.5437 | 54.37% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5946 | 59.46% |
| OATP2B1 inhibitior | - | 0.7098 | 70.98% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6372 | 63.72% |
| P-glycoprotein inhibitior | - | 0.5378 | 53.78% |
| P-glycoprotein substrate | - | 0.5852 | 58.52% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7639 | 76.39% |
| CYP3A4 inhibition | - | 0.8939 | 89.39% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.6407 | 64.07% |
| CYP2C8 inhibition | - | 0.6020 | 60.20% |
| CYP inhibitory promiscuity | - | 0.7799 | 77.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6027 | 60.27% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.8316 | 83.16% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7367 | 73.67% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.9180 | 91.80% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6580 | 65.80% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.7461 | 74.61% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7297 | 72.97% |
| Aromatase binding | + | 0.7785 | 77.85% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4293 | 42.93% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.11% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.31% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.67% | 92.98% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.27% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.59% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.77% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.67% | 92.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.16% | 89.44% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.48% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.42% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.73% | 90.00% |
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 | 74421466 |
| LOTUS | LTS0039526 |
| wikiData | Q104197863 |