(11)-Cytochalasa-6,13,19-triene-1,21-dione-17-hydroxy-16,18-dimethyl-10-phenyl-(6Z, 13E,16S*,17R*,18S*,19E)
| Internal ID | 982a0f08-6885-41d1-a653-b656f9f80d6c |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,3E,5R,6S,7R,9E,11R,14R,15S,16R)-16-benzyl-6-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25-26,31H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,26+,28+/m1/s1 |
| InChI Key | OCBTZMPHBHPALF-FUSSMGBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO3 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5546 | 55.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9865 | 98.65% |
| P-glycoprotein inhibitior | - | 0.4399 | 43.99% |
| P-glycoprotein substrate | + | 0.6138 | 61.38% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8732 | 87.32% |
| CYP2C9 inhibition | - | 0.5618 | 56.18% |
| CYP2C19 inhibition | - | 0.6385 | 63.85% |
| CYP2D6 inhibition | - | 0.8604 | 86.04% |
| CYP1A2 inhibition | - | 0.7252 | 72.52% |
| CYP2C8 inhibition | + | 0.5357 | 53.57% |
| CYP inhibitory promiscuity | + | 0.7031 | 70.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4116 | 41.16% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4143 | 41.43% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | II | 0.3496 | 34.96% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.6673 | 66.73% |
| Thyroid receptor binding | + | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.7242 | 72.42% |
| Aromatase binding | + | 0.7682 | 76.82% |
| PPAR gamma | + | 0.7487 | 74.87% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8962 | 89.62% |
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 | 99.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.27% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.08% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.68% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.09% | 95.89% |
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 | 139585321 |
| LOTUS | LTS0079431 |
| wikiData | Q77420156 |