Chrysogeamide E
| Internal ID | e43d3755-66ef-4468-a1fe-a7be2bdd35c0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12R,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-6-methyl-9,12-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H55N5O7/c1-8-9-13-23(6)29-19-30(41)36-20-31(42)38-26(16-21(2)3)34(45)39-27(17-22(4)5)33(44)37-24(7)32(43)40-28(35(46)47-29)18-25-14-11-10-12-15-25/h10-12,14-15,21-24,26-29H,8-9,13,16-20H2,1-7H3,(H,36,41)(H,37,44)(H,38,42)(H,39,45)(H,40,43)/t23-,24-,26+,27+,28-,29-/m0/s1 |
| InChI Key | JPYUYFWFAUFFIX-ZVECCUNCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H55N5O7 |
| Molecular Weight | 657.80 g/mol |
| Exact Mass | 657.41014911 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | - | 0.8253 | 82.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6984 | 69.84% |
| OATP2B1 inhibitior | - | 0.5654 | 56.54% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.8209 | 82.09% |
| P-glycoprotein substrate | + | 0.8858 | 88.58% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.5819 | 58.19% |
| CYP2C9 inhibition | - | 0.9309 | 93.09% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.9033 | 90.33% |
| CYP2C8 inhibition | + | 0.4773 | 47.73% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6589 | 65.89% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.8053 | 80.53% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7592 | 75.92% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6822 | 68.22% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.7376 | 73.76% |
| Androgen receptor binding | + | 0.7222 | 72.22% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.7271 | 72.71% |
| Aromatase binding | + | 0.5714 | 57.14% |
| PPAR gamma | + | 0.7274 | 72.74% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8503 | 85.03% |
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 | 99.85% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.01% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.06% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.32% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.21% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.93% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.60% | 91.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.73% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.72% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.50% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.55% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.36% | 98.59% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.16% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.03% | 94.80% |
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 | 146682066 |
| LOTUS | LTS0264046 |
| wikiData | Q105133394 |