Cytochalasin D1
| Internal ID | e7c45149-8164-4b85-9d4c-d1e976f16119 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1S,2R,3S,5S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,13,14,18-tetrahydroxy-5,14,16-trimethyl-4-methylidene-9,15-dioxo-19-oxa-8-azatetracyclo[10.6.1.02,10.06,10]nonadecan-11-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C3C(C(=C)C(C4C3(C(C(O2)C(C(C1=O)(C)O)O)OC(=O)C)C(=O)NC4CC5=CC=CC=C5)C)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@H]2[C@H]3[C@@H](C(=C)[C@H]([C@@H]4[C@@]3([C@@H]([C@@H](O2)[C@H]([C@@](C1=O)(C)O)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)O)O |
| InChI | InChI=1S/C30H39NO9/c1-13-11-19(33)23-21-22(34)15(3)14(2)20-18(12-17-9-7-6-8-10-17)31-28(37)30(20,21)27(39-16(4)32)24(40-23)26(36)29(5,38)25(13)35/h6-10,13-14,18-24,26-27,33-34,36,38H,3,11-12H2,1-2,4-5H3,(H,31,37)/t13-,14+,18-,19+,20-,21+,22+,23+,24-,26+,27+,29-,30+/m0/s1 |
| InChI Key | GMDOXJQCROTLBS-GTMPZFLVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H39NO9 |
| Molecular Weight | 557.60 g/mol |
| Exact Mass | 557.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8777 | 87.77% |
| Caco-2 | - | 0.8207 | 82.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.6371 | 63.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4516 | 45.16% |
| P-glycoprotein inhibitior | - | 0.6675 | 66.75% |
| P-glycoprotein substrate | + | 0.5779 | 57.79% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.7726 | 77.26% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8568 | 85.68% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | + | 0.6472 | 64.72% |
| CYP inhibitory promiscuity | - | 0.6863 | 68.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5256 | 52.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.7406 | 74.06% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4647 | 46.47% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5934 | 59.34% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.3761 | 37.61% |
| Estrogen receptor binding | + | 0.6069 | 60.69% |
| Androgen receptor binding | + | 0.6592 | 65.92% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.6637 | 66.37% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9084 | 90.84% |
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 | 99.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.50% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.68% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.95% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.73% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.15% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.66% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.78% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682117 |
| LOTUS | LTS0214283 |
| wikiData | Q105011705 |