Rickiol B
| Internal ID | 3f99e0c6-1b7f-470c-96e6-b43188c33865 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,6-dihydroxy-1-oxacycloicos-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H44O6/c1-19(25)17-20(26)18-21-13-11-9-7-5-3-2-4-6-8-10-12-14-22(27)23(28)15-16-24(29)30-21/h15-16,19-23,25-28H,2-14,17-18H2,1H3/b16-15+/t19-,20-,21+,22+,23-/m1/s1 |
| InChI Key | SIIUNTXVEYCHPJ-RNVKHVRQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H44O6 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5375 | 53.75% |
| Caco-2 | - | 0.7273 | 72.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6649 | 66.49% |
| P-glycoprotein inhibitior | - | 0.7334 | 73.34% |
| P-glycoprotein substrate | - | 0.7504 | 75.04% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.7972 | 79.72% |
| CYP2C9 inhibition | - | 0.9348 | 93.48% |
| CYP2C19 inhibition | - | 0.8076 | 80.76% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.9515 | 95.15% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6959 | 69.59% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4388 | 43.88% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7076 | 70.76% |
| skin sensitisation | - | 0.8037 | 80.37% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5694 | 56.94% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7833 | 78.33% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | + | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.7742 | 77.42% |
| Thyroid receptor binding | - | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | - | 0.4906 | 49.06% |
| Aromatase binding | - | 0.6483 | 64.83% |
| PPAR gamma | - | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8122 | 81.22% |
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 | 97.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.96% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.61% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.67% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.93% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
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 | 146683939 |
| LOTUS | LTS0242422 |
| wikiData | Q105253776 |