Chrysogeamide D
| Internal ID | 8efde217-e08e-488d-8c62-f20bd7f68329 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12R,19S)-3-benzyl-19-[(2S)-butan-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/C33H51N5O7/c1-8-21(6)27-17-28(39)34-18-29(40)36-24(14-19(2)3)32(43)37-25(15-20(4)5)31(42)35-22(7)30(41)38-26(33(44)45-27)16-23-12-10-9-11-13-23/h9-13,19-22,24-27H,8,14-18H2,1-7H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,38,41)/t21-,22-,24+,25+,26-,27-/m0/s1 |
| InChI Key | HGTQKQGUQIZRAJ-XISQYIGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H51N5O7 |
| Molecular Weight | 629.80 g/mol |
| Exact Mass | 629.37884898 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6256 | 62.56% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein substrate | + | 0.8401 | 84.01% |
| CYP3A4 substrate | + | 0.6089 | 60.89% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.7009 | 70.09% |
| CYP2C9 inhibition | - | 0.9325 | 93.25% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.9001 | 90.01% |
| CYP2C8 inhibition | + | 0.4486 | 44.86% |
| CYP inhibitory promiscuity | - | 0.9833 | 98.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | - | 0.7983 | 79.83% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6130 | 61.30% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.7264 | 72.64% |
| Androgen receptor binding | + | 0.6900 | 69.00% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.7377 | 73.77% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.7355 | 73.55% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8807 | 88.07% |
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 | 99.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.87% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.33% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.83% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.74% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.33% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.23% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.21% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.30% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.63% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
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 | 146682065 |
| LOTUS | LTS0255298 |
| wikiData | Q105027949 |