deacetyl-5,6-dihydro-7-oxo-19,20-epoxycytochalasin C
| Internal ID | 3513769b-0a22-47ff-bf5a-663779bf9db0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,2S,3S,5S,6R,8S,10E,12R,14R,15S,16R,17S)-17-benzyl-2,6-dihydroxy-6,8,14,15-tetramethyl-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,13,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14-16,18-20,22,24-25,32,34H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15+,16+,18-,19-,20-,22-,24+,25-,27-,28-/m0/s1 |
| InChI Key | OWYWTMZOLYVRDL-PQNBHECFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO6 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9504 | 95.04% |
| Caco-2 | - | 0.7583 | 75.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.5015 | 50.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8285 | 82.85% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein inhibitior | - | 0.7363 | 73.63% |
| P-glycoprotein substrate | + | 0.5611 | 56.11% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.7747 | 77.47% |
| CYP2C9 inhibition | - | 0.7656 | 76.56% |
| CYP2C19 inhibition | - | 0.8223 | 82.23% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8799 | 87.99% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | + | 0.5886 | 58.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4846 | 48.46% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4421 | 44.21% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5361 | 53.61% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | I | 0.3936 | 39.36% |
| Estrogen receptor binding | + | 0.6236 | 62.36% |
| Androgen receptor binding | + | 0.6391 | 63.91% |
| Thyroid receptor binding | + | 0.5875 | 58.75% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | + | 0.6121 | 61.21% |
| PPAR gamma | + | 0.6310 | 63.10% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7975 | 79.75% |
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 | 98.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.00% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.05% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.20% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.77% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.08% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683439 |
| LOTUS | LTS0217987 |
| wikiData | Q105202407 |