(6R*,7S*,16S*,18S*,19R*)-6,7-epoxy-18-hydroxy-19-methoxy-16,18-dimethyl-10-phenyl-[11]-cytochalasa-13(E)-ene-1,21-dione
| Internal ID | 77cd191b-8142-4ae9-95cf-6e1b6ba87ba0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | (1S,4S,5R,7R,9E,11S,12R,14S,15R,16S,17R)-17-benzyl-5-hydroxy-4-methoxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione |
| SMILES (Canonical) | CC1CC=CC2C3C(O3)(C(C4C2(C(=O)CC(C(C1)(C)O)OC)C(=O)NC4CC5=CC=CC=C5)C)C |
| SMILES (Isomeric) | C[C@@H]1C/C=C/[C@@H]2[C@@H]3[C@@](O3)([C@@H]([C@H]4[C@]2(C(=O)C[C@@H]([C@](C1)(C)O)OC)C(=O)N[C@@H]4CC5=CC=CC=C5)C)C |
| InChI | InChI=1S/C29H39NO5/c1-17-10-9-13-20-25-28(4,35-25)18(2)24-21(14-19-11-7-6-8-12-19)30-26(32)29(20,24)22(31)15-23(34-5)27(3,33)16-17/h6-9,11-13,17-18,20-21,23-25,33H,10,14-16H2,1-5H3,(H,30,32)/b13-9+/t17-,18-,20-,21-,23+,24-,25-,27-,28+,29+/m1/s1 |
| InChI Key | DEDDVTSNKXYFNH-MGPIRYRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO5 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6R*,7S*,16S*,18S*,19R*)-6,7-epoxy-18-hydroxy-19-methoxy-16,18-dimethyl-10-phenyl-[11]-cytochalasa-13(E)-ene-1,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e0b93d40-8578-11ee-a7a4-85a199164eac.jpg "2D Structure of (6R*,7S*,16S*,18S*,19R*)-6,7-epoxy-18-hydroxy-19-methoxy-16,18-dimethyl-10-phenyl-[11]-cytochalasa-13(E)-ene-1,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6188 | 61.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.3582 | 35.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | + | 0.6425 | 64.25% |
| P-glycoprotein substrate | + | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | + | 0.5870 | 58.70% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.8186 | 81.86% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | + | 0.6706 | 67.06% |
| CYP inhibitory promiscuity | - | 0.6548 | 65.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4370 | 43.70% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6673 | 66.73% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6251 | 62.51% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | II | 0.3314 | 33.14% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.7590 | 75.90% |
| PPAR gamma | + | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.6586 | 65.86% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6565 | 65.65% |
| Fish aquatic toxicity | + | 0.9019 | 90.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.17% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.53% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.85% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.29% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.45% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.90% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.21% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585760 |
| LOTUS | LTS0192081 |
| wikiData | Q77491068 |