Roquefortine H
| Internal ID | 98c08438-e494-4cf2-88f1-1b13fa4d50c4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4E,9R)-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22?,25-,28+/m0/s1 |
| InChI Key | IOMOQUZQAXSJJI-NPCLQBQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33N5O3 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.25833993 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.8335 | 83.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6192 | 61.92% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | + | 0.8291 | 82.91% |
| P-glycoprotein inhibitior | + | 0.7590 | 75.90% |
| P-glycoprotein substrate | + | 0.7135 | 71.35% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | + | 0.5315 | 53.15% |
| CYP2C9 inhibition | + | 0.6209 | 62.09% |
| CYP2C19 inhibition | + | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.6373 | 63.73% |
| CYP2C8 inhibition | + | 0.5742 | 57.42% |
| CYP inhibitory promiscuity | + | 0.8885 | 88.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8844 | 88.44% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7448 | 74.48% |
| Acute Oral Toxicity (c) | III | 0.5251 | 52.51% |
| Estrogen receptor binding | + | 0.6856 | 68.56% |
| Androgen receptor binding | + | 0.7876 | 78.76% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.80% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.36% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.64% | 90.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.61% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.51% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.23% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.08% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.66% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.51% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.34% | 80.78% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.85% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.99% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46894051 |
| LOTUS | LTS0261289 |
| wikiData | Q77368876 |