8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 44e9ce66-0c02-4791-8d0e-fcc28a3adce6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CN1C(C(=O)N2C3C(C(C2(C1=O)SC)O)(C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)SC |
| SMILES (Isomeric) | CN1C(C(=O)N2C3C(C(C2(C1=O)SC)O)(C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)SC |
| InChI | InChI=1S/C24H24N4O3S2/c1-27-19(32-2)18(29)28-21-23(14-9-5-7-11-17(14)26-21,20(30)24(28,33-3)22(27)31)15-12-25-16-10-6-4-8-13(15)16/h4-12,19-21,25-26,30H,1-3H3 |
| InChI Key | JRTACGAFPBCZMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24N4O3S2 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.12898299 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2ea4a070-8560-11ee-8b54-29f5847f9461.jpg "2D Structure of 8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8707 | 87.07% |
| Caco-2 | - | 0.6374 | 63.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6115 | 61.15% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8752 | 87.52% |
| P-glycoprotein inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein substrate | + | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.7032 | 70.32% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.9205 | 92.05% |
| CYP2C9 inhibition | + | 0.5655 | 56.55% |
| CYP2C19 inhibition | + | 0.5090 | 50.90% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.6468 | 64.68% |
| CYP2C8 inhibition | - | 0.5912 | 59.12% |
| CYP inhibitory promiscuity | - | 0.7430 | 74.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5501 | 55.01% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | - | 0.8042 | 80.42% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7609 | 76.09% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.5972 | 59.72% |
| Estrogen receptor binding | + | 0.6560 | 65.60% |
| Androgen receptor binding | + | 0.7233 | 72.33% |
| Thyroid receptor binding | + | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | + | 0.6126 | 61.26% |
| Aromatase binding | + | 0.5733 | 57.33% |
| PPAR gamma | + | 0.6911 | 69.11% |
| Honey bee toxicity | - | 0.7182 | 71.82% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6741 | 67.41% |
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 | 98.30% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.34% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.38% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.39% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.32% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.27% | 88.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.80% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.53% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.45% | 97.64% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.12% | 89.44% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.49% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.21% | 92.67% |
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 | 123993105 |
| LOTUS | LTS0060504 |
| wikiData | Q105134081 |