7-O-acetyl-19,20-epoxycytochalasin C
| Internal ID | 816e0e3f-8850-4291-82dc-70dada57a680 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1R,2S,3S,5S,6R,8S,10E,12R,13S,16R,17S)-2-acetyloxy-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-13-yl] acetate |
| SMILES (Canonical) | CC1CC=CC2C(C(=C(C3C2(C(C4C(O4)C(C1=O)(C)O)OC(=O)C)C(=O)NC3CC5=CC=CC=C5)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H]([C@H]4[C@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)C)OC(=O)C |
| InChI | InChI=1S/C32H39NO8/c1-16-11-10-14-22-25(39-19(4)34)18(3)17(2)24-23(15-21-12-8-7-9-13-21)33-30(37)32(22,24)29(40-20(5)35)26-28(41-26)31(6,38)27(16)36/h7-10,12-14,16,22-26,28-29,38H,11,15H2,1-6H3,(H,33,37)/b14-10+/t16-,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1 |
| InChI Key | SYQABGFBCTXKFW-ZZDJLDDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H39NO8 |
| Molecular Weight | 565.70 g/mol |
| Exact Mass | 565.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | - | 0.7627 | 76.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.6795 | 67.95% |
| P-glycoprotein substrate | + | 0.5978 | 59.78% |
| CYP3A4 substrate | + | 0.6960 | 69.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7887 | 78.87% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.7808 | 78.08% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | + | 0.6977 | 69.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6743 | 67.43% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5493 | 54.93% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6871 | 68.71% |
| Acute Oral Toxicity (c) | I | 0.3698 | 36.98% |
| Estrogen receptor binding | + | 0.7232 | 72.32% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | + | 0.5831 | 58.31% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9409 | 94.09% |
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 | 99.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.49% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.53% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.76% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.33% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.86% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.88% | 95.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.86% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683437 |
| LOTUS | LTS0175190 |
| wikiData | Q105263715 |