2,15-Dimethoxy-13,26-dioxa-11,24-diazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),5,7,9,15,18,20,22-nonaene-4,17-diol
| Internal ID | aa9b4690-63ea-4c82-84e8-9de7fc29d01e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 2,15-dimethoxy-13,26-dioxa-11,24-diazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),5,7,9,15,18,20,22-nonaene-4,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H20N2O6/c1-29-17-15-20(32-21-23(15,27)11-7-3-5-9-13(11)25-21)18(30-2)16-19(17)31-22-24(16,28)12-8-4-6-10-14(12)26-22/h3-10,21-22,25-28H,1-2H3 |
| InChI Key | JZKQUOQREZSLLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H20N2O6 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.13213636 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,15-Dimethoxy-13,26-dioxa-11,24-diazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),5,7,9,15,18,20,22-nonaene-4,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/65bc13e0-8701-11ee-b990-0761cc62b1cb.jpg "2D Structure of 2,15-Dimethoxy-13,26-dioxa-11,24-diazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),5,7,9,15,18,20,22-nonaene-4,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8643 | 86.43% |
| Caco-2 | - | 0.6907 | 69.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5102 | 51.02% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | - | 0.7928 | 79.28% |
| CYP3A4 substrate | + | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3835 | 38.35% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.7019 | 70.19% |
| CYP2C19 inhibition | - | 0.7277 | 72.77% |
| CYP2D6 inhibition | - | 0.8507 | 85.07% |
| CYP1A2 inhibition | - | 0.5556 | 55.56% |
| CYP2C8 inhibition | - | 0.6286 | 62.86% |
| CYP inhibitory promiscuity | + | 0.5858 | 58.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5316 | 53.16% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.6925 | 69.25% |
| Skin irritation | - | 0.8259 | 82.59% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4106 | 41.06% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5265 | 52.65% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.6795 | 67.95% |
| Thyroid receptor binding | + | 0.7227 | 72.27% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.6597 | 65.97% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.9316 | 93.16% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4821 | 48.21% |
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 | 96.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.44% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.88% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.67% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.57% | 96.39% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.03% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.21% | 99.23% |
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 | 162980112 |
| LOTUS | LTS0135043 |
| wikiData | Q105137443 |