Divergolide C
| Internal ID | ef696eff-92cd-4017-bc5f-19127580ad00 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (9R,10Z,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaene-6,15,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H35NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,33,36-38H,6,8,10H2,1-5H3,(H,32,35)/b9-7-/t17-,19-,21-,31-/m0/s1 |
| InChI Key | CCFSPNORXJJQIM-LIDOOXRLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C31H35NO8 |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8111 | 81.11% |
| Caco-2 | - | 0.7952 | 79.52% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5956 | 59.56% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.8150 | 81.50% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9683 | 96.83% |
| P-glycoprotein inhibitior | + | 0.7606 | 76.06% |
| P-glycoprotein substrate | + | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6895 | 68.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7934 | 79.34% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | - | 0.7174 | 71.74% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.7409 | 74.09% |
| CYP2C8 inhibition | + | 0.7278 | 72.78% |
| CYP inhibitory promiscuity | - | 0.6795 | 67.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.7688 | 76.88% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6958 | 69.58% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8524 | 85.24% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.8206 | 82.06% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | - | 0.4929 | 49.29% |
| Glucocorticoid receptor binding | + | 0.8329 | 83.29% |
| Aromatase binding | + | 0.6771 | 67.71% |
| PPAR gamma | + | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.7013 | 70.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.24% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.86% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.87% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.63% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.81% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 89.87% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.83% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.01% | 90.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.44% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.79% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.76% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.30% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.16% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.38% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.37% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.72% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.70% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102590737 |
| LOTUS | LTS0032148 |
| wikiData | Q104953258 |