Cyclotryprostatin F
| Internal ID | dd82331a-8cd8-4dc9-98c7-a5ff07e8841a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,2S,12S,15R)-1,15-dihydroxy-2,7-dimethoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27N3O6/c1-12(2)10-16-18-17(14-7-6-13(31-3)11-15(14)24-18)19(32-4)23(30)21(28)25-9-5-8-22(25,29)20(27)26(16)23/h6-7,10-11,16,19,24,29-30H,5,8-9H2,1-4H3/t16-,19-,22+,23-/m0/s1 |
| InChI Key | MDKHNEIRSXBBRH-IKPGRFEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H27N3O6 |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (1S,2S,12S,15R)-1,15-dihydroxy-2,7-dimethoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| (1S,2S,12S,15R)-1,15-dihydroxy-2,7-dimethoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo(11.7.0.03,11.04,9.015,19)icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| RefChem:130030 |
| CHEMBL5512461 |
| CHEBI:208787 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9179 | 91.79% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7526 | 75.26% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | + | 0.9633 | 96.33% |
| P-glycoprotein inhibitior | + | 0.5946 | 59.46% |
| P-glycoprotein substrate | + | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6675 | 66.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.8600 | 86.00% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.8264 | 82.64% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | - | 0.7247 | 72.47% |
| CYP2C8 inhibition | - | 0.6394 | 63.94% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5405 | 54.05% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4761 | 47.61% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9393 | 93.93% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.8249 | 82.49% |
| Thyroid receptor binding | + | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | + | 0.6934 | 69.34% |
| PPAR gamma | + | 0.6637 | 66.37% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7649 | 76.49% |
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 | 99.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.61% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.00% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.98% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.69% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.54% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.49% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.53% | 95.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.17% | 92.62% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.07% | 85.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.92% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.38% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683048 |
| LOTUS | LTS0252904 |
| wikiData | Q105161815 |