Cytochalasin Z9
| Internal ID | 207b84f7-eed1-4d4e-b0bc-5241901c3c73 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione |
| SMILES (Canonical) | CC1CC=CC2C(C(=C(C3C2(C(=O)NC3CC4=CC=CC=C4)OC(=O)C=CC(C1)(C)O)C)C)O |
| SMILES (Isomeric) | C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@](C1)(C)O)C)C)O |
| InChI | InChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1 |
| InChI Key | FMVOQLPSYHHBLW-GTCNGBCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO5 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL498455 |
| (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9636 | 96.36% |
| Caco-2 | - | 0.7236 | 72.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.6757 | 67.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9460 | 94.60% |
| P-glycoprotein inhibitior | - | 0.4649 | 46.49% |
| P-glycoprotein substrate | + | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.8233 | 82.33% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.9339 | 93.39% |
| CYP2C8 inhibition | + | 0.6002 | 60.02% |
| CYP inhibitory promiscuity | - | 0.5363 | 53.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9634 | 96.34% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6677 | 66.77% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5684 | 56.84% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7958 | 79.58% |
| Acute Oral Toxicity (c) | I | 0.4633 | 46.33% |
| Estrogen receptor binding | + | 0.6818 | 68.18% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.6276 | 62.76% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.6550 | 65.50% |
| PPAR gamma | + | 0.7194 | 71.94% |
| Honey bee toxicity | - | 0.8092 | 80.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8350 | 83.50% |
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 | 97.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.13% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.81% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.72% | 95.48% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.58% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.56% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.39% | 93.99% |
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 | 11648385 |
| LOTUS | LTS0246157 |
| wikiData | Q75062061 |