Radicicol C
| Internal ID | d4c57d59-986e-45e4-9fe1-a49bccf2a468 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | CC1CC(C=CC(C(CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC(C=CC(C(CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O)O |
| InChI | InChI=1S/C18H21ClO8/c1-8-4-9(20)2-3-12(22)13(23)6-10(21)5-11-16(18(26)27-8)14(24)7-15(25)17(11)19/h2-3,7-9,12-13,20,22-25H,4-6H2,1H3/t8-,9?,12?,13?/m1/s1 |
| InChI Key | KRODDZHZLZSLCJ-PVIHBSMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21ClO8 |
| Molecular Weight | 400.80 g/mol |
| Exact Mass | 400.0924953 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8996 | 89.96% |
| Caco-2 | - | 0.7899 | 78.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4542 | 45.42% |
| OATP2B1 inhibitior | - | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein inhibitior | - | 0.8491 | 84.91% |
| P-glycoprotein substrate | - | 0.7223 | 72.23% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7502 | 75.02% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | - | 0.7546 | 75.46% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7992 | 79.92% |
| Carcinogenicity (trinary) | Danger | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.6113 | 61.13% |
| Skin corrosion | - | 0.8775 | 87.75% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5926 | 59.26% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6566 | 65.66% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5452 | 54.52% |
| Acute Oral Toxicity (c) | III | 0.3368 | 33.68% |
| Estrogen receptor binding | + | 0.7619 | 76.19% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | - | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.8780 | 87.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5606 | 56.06% |
| Honey bee toxicity | - | 0.7644 | 76.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 99.48% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.93% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.66% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.42% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.93% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.05% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.40% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.18% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.15% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584006 |
| LOTUS | LTS0092276 |
| wikiData | Q77278432 |