Corynecandin
| Internal ID | fba1b159-ec8a-406b-9d57-7ce7ff80b3a0 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E)-7-hydroxy-2,8-dimethyldeca-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60O16/c1-5-7-8-9-10-11-12-17-31(47)53-22-30-33(48)34(49)35(50)41(55-30)57-37-29(21-43)54-38(32-25(20-42)18-26(44)19-28(32)46)36(51)39(37)56-40(52)24(4)15-13-14-16-27(45)23(3)6-2/h10-15,17-19,23,27,29-30,33-39,41-46,48-51H,5-9,16,20-22H2,1-4H3/b11-10-,14-13+,17-12+,24-15+/t23?,27?,29-,30-,33+,34+,35-,36+,37-,38?,39-,41+/m1/s1 |
| InChI Key | PKHFEGZZONAJBZ-OEVUFUAVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H60O16 |
| Molecular Weight | 808.90 g/mol |
| Exact Mass | 808.38813582 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7499 | 74.99% |
| Caco-2 | - | 0.8753 | 87.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8077 | 80.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7870 | 78.70% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | + | 0.6879 | 68.79% |
| P-glycoprotein substrate | + | 0.6510 | 65.10% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.5192 | 51.92% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.7296 | 72.96% |
| CYP2C8 inhibition | + | 0.7619 | 76.19% |
| CYP inhibitory promiscuity | - | 0.8420 | 84.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7979 | 79.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.8654 | 86.54% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9280 | 92.80% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | + | 0.6200 | 62.00% |
| Aromatase binding | - | 0.5146 | 51.46% |
| PPAR gamma | + | 0.7108 | 71.08% |
| Honey bee toxicity | - | 0.6914 | 69.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 99.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.65% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.16% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.32% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.23% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.68% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.04% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.95% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.13% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.88% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.94% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.73% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.43% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.53% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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 | 20841553 |
| LOTUS | LTS0249486 |
| wikiData | Q75062946 |