11-Hydroxy-14-[[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
| Internal ID | e61110a8-1054-4dad-a0e7-a65bcc1977b8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | 11-hydroxy-14-[[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H39N5O6/c1-9-28(2,3)31-17-25(39)27(41)36-24(26(40)34-32(31,36)37(43-8)23-13-11-10-12-22(23)31)14-20-18-35(19-33-20)29(4,5)15-21(38)16-30(6,7)42/h9-14,17-19,39,42H,1,15-16H2,2-8H3,(H,34,40) |
| InChI Key | QDJVQRTZVLGFMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H39N5O6 |
| Molecular Weight | 589.70 g/mol |
| Exact Mass | 589.29003398 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-14-[[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a8ec130-85eb-11ee-b137-6741c0519615.jpg "2D Structure of 11-Hydroxy-14-[[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9416 | 94.16% |
| Caco-2 | - | 0.8360 | 83.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4213 | 42.13% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.7763 | 77.63% |
| P-glycoprotein substrate | + | 0.7249 | 72.49% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.5323 | 53.23% |
| CYP2C9 inhibition | - | 0.6728 | 67.28% |
| CYP2C19 inhibition | - | 0.6801 | 68.01% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.7359 | 73.59% |
| CYP2C8 inhibition | + | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | - | 0.6988 | 69.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4656 | 46.56% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7496 | 74.96% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.7106 | 71.06% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | + | 0.6932 | 69.32% |
| PPAR gamma | + | 0.6629 | 66.29% |
| Honey bee toxicity | - | 0.7694 | 76.94% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9164 | 91.64% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.32% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.63% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.16% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.24% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.02% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.85% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.75% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.07% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.28% | 94.45% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.74% | 98.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.09% | 90.93% |
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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| PubChem | 75149473 |
| LOTUS | LTS0216195 |
| wikiData | Q105218845 |