(11)-Cytochalasa-6,13,19-triene-1,21-dione-12,18-dihydroxy-16,18-dimethyl-lO-phenyl-(6E,13E,16S*,18S*,19E)
| Internal ID | 29256eb1-a809-45cb-a0b8-063030fa8071 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,3E,5R,7R,9E,11R,14R,15S,16R)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO4/c1-18-8-7-11-22-15-21(17-30)19(2)25-23(14-20-9-5-4-6-10-20)29-26(32)28(22,25)24(31)12-13-27(3,33)16-18/h4-7,9-13,15,18-19,22-23,25,30,33H,8,14,16-17H2,1-3H3,(H,29,32)/b11-7+,13-12+/t18-,19+,22-,23-,25-,27+,28+/m1/s1 |
| InChI Key | HLOJXNHEDIFCCU-UXRAHEPPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO4 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6862 | 68.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4379 | 43.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | - | 0.6171 | 61.71% |
| P-glycoprotein substrate | + | 0.6573 | 65.73% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.7578 | 75.78% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.7550 | 75.50% |
| CYP2C8 inhibition | + | 0.5408 | 54.08% |
| CYP inhibitory promiscuity | - | 0.5171 | 51.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4678 | 46.78% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.7410 | 74.10% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5442 | 54.42% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5005 | 50.05% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | III | 0.4875 | 48.75% |
| Estrogen receptor binding | + | 0.7615 | 76.15% |
| Androgen receptor binding | + | 0.6435 | 64.35% |
| Thyroid receptor binding | + | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.7572 | 75.72% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8476 | 84.76% |
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 | 98.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.67% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.60% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.99% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.48% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.58% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588137 |
| LOTUS | LTS0200857 |
| wikiData | Q105030243 |