7-O-acetyl-6-epi-19,20-epoxycytochalasin P
| Internal ID | 19f412c2-d75d-4606-9424-a506920c5bb7 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1R,2S,3S,5S,6R,8S,10E,12R,13S,14S,15S,16R,17S)-2-acetyloxy-17-benzyl-6,14-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-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)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C/C=C/[C@H]2[C@@H]([C@@]([C@H]([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)O)OC(=O)C |
| InChI | InChI=1S/C32H41NO9/c1-16-11-10-14-21-26(40-18(3)34)30(5,38)17(2)23-22(15-20-12-8-7-9-13-20)33-29(37)32(21,23)28(41-19(4)35)24-27(42-24)31(6,39)25(16)36/h7-10,12-14,16-17,21-24,26-28,38-39H,11,15H2,1-6H3,(H,33,37)/b14-10+/t16-,17-,21-,22-,23-,24+,26-,27-,28+,30-,31-,32-/m0/s1 |
| InChI Key | GNJAKHROYCBGQY-UYFLIAJASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H41NO9 |
| Molecular Weight | 583.70 g/mol |
| Exact Mass | 583.27813189 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.7894 | 78.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.6008 | 60.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8338 | 83.38% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9436 | 94.36% |
| P-glycoprotein inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein substrate | + | 0.5712 | 57.12% |
| CYP3A4 substrate | + | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7671 | 76.71% |
| CYP2C9 inhibition | - | 0.7848 | 78.48% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.9086 | 90.86% |
| CYP2C8 inhibition | + | 0.5888 | 58.88% |
| CYP inhibitory promiscuity | + | 0.6161 | 61.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4065 | 40.65% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5562 | 55.62% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5269 | 52.69% |
| Acute Oral Toxicity (c) | I | 0.4930 | 49.30% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.6396 | 63.96% |
| Thyroid receptor binding | + | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | + | 0.7690 | 76.90% |
| Aromatase binding | + | 0.6122 | 61.22% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.7213 | 72.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9154 | 91.54% |
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 | 98.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.66% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.96% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.64% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.87% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.55% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.80% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.68% | 95.48% |
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 | 146683434 |
| LOTUS | LTS0021234 |
| wikiData | Q105012615 |