5-Chloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
| Internal ID | 889e442a-5576-495b-9899-d46a32da1d54 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 5-chloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24ClN3O7/c1-31-26(36)18-16-11-6-3-4-9-14(11)30-20(16)22-17(19(18)27(31)37)12-7-5-8-13(29)21(12)32(22)28-24(35)23(34)25(38-2)15(10-33)39-28/h3-9,15,23-25,28,30,33-35H,10H2,1-2H3 |
| InChI Key | DBYKGSYMCOHYFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24ClN3O7 |
| Molecular Weight | 550.00 g/mol |
| Exact Mass | 549.1302778 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9de6af40-874f-11ee-b69b-bf0459838ea0.jpg "2D Structure of 5-Chloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6251 | 62.51% |
| Caco-2 | - | 0.7682 | 76.82% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3514 | 35.14% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8295 | 82.95% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | + | 0.7083 | 70.83% |
| P-glycoprotein substrate | - | 0.6136 | 61.36% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.6136 | 61.36% |
| CYP2C9 inhibition | - | 0.5928 | 59.28% |
| CYP2C19 inhibition | - | 0.7338 | 73.38% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.8170 | 81.70% |
| CYP2C8 inhibition | + | 0.6426 | 64.26% |
| CYP inhibitory promiscuity | - | 0.6327 | 63.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7438 | 74.38% |
| Carcinogenicity (trinary) | Non-required | 0.4887 | 48.87% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4734 | 47.34% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5729 | 57.29% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8610 | 86.10% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | + | 0.6954 | 69.54% |
| Androgen receptor binding | + | 0.6414 | 64.14% |
| Thyroid receptor binding | + | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.5637 | 56.37% |
| PPAR gamma | + | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.7594 | 75.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6432 | 64.32% |
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 | 98.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.33% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.05% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.64% | 97.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.49% | 86.92% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.76% | 85.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.03% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.71% | 94.73% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 91.49% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.69% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.42% | 90.08% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.43% | 88.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.16% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.86% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062264 |
| LOTUS | LTS0138429 |
| wikiData | Q103818258 |