7-O-acetyl-19,20-epoxycytochalasin D
| Internal ID | 9b223865-579f-408f-b6de-f639a1a610cc |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1R,2S,3S,5S,6R,8S,10E,12R,13S,15S,16R,17S)-2-acetyloxy-17-benzyl-6-hydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h7-10,12-14,16-17,22-26,28-29,38H,3,11,15H2,1-2,4-6H3,(H,33,37)/b14-10+/t16-,17+,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1 |
| InChI Key | YHZFHLRLOBSXDU-YYLSPXFVSA-N |
| Popularity | 2 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 | 2.50 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| [(1R,2S,3S,5S,6R,8S,10E,12R,13S,15S,16R,17S)-2-acetyloxy-17-benzyl-6-hydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-13-yl] acetate |
| ((1R,2S,3S,5S,6R,8S,10E,12R,13S,15S,16R,17S)-2-acetyloxy-17-benzyl-6-hydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo(10.7.0.01,16.03,5)nonadec-10-en-13-yl) acetate |
| RefChem:106442 |
| CHEBI:211260 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | - | 0.8019 | 80.19% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | + | 0.6050 | 60.50% |
| P-glycoprotein substrate | + | 0.6239 | 62.39% |
| CYP3A4 substrate | + | 0.7062 | 70.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.6757 | 67.57% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8852 | 88.52% |
| CYP2C8 inhibition | + | 0.6745 | 67.45% |
| CYP inhibitory promiscuity | + | 0.6677 | 66.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4112 | 41.12% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5187 | 51.87% |
| skin sensitisation | - | 0.8136 | 81.36% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5405 | 54.05% |
| Acute Oral Toxicity (c) | II | 0.3457 | 34.57% |
| Estrogen receptor binding | + | 0.6911 | 69.11% |
| Androgen receptor binding | + | 0.6548 | 65.48% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | + | 0.7281 | 72.81% |
| Honey bee toxicity | - | 0.6984 | 69.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 99.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.51% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.81% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.53% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.91% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683438 |
| LOTUS | LTS0255791 |
| wikiData | Q105348690 |