Roseolide A
| Internal ID | 16695700-002f-4987-9d7a-aad005285159 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.05,32.012,17.016,21]dotriacontane-8,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H60O10/c1-25-9-11-31-39(3)15-7-17-41(31,5)29(25)21-49-33(27-13-19-47-35(27)43)37(45)52-24-40(4)16-8-18-42(6)30(26(2)10-12-32(40)42)22-50-34(38(46)51-23-39)28-14-20-48-36(28)44/h27-34H,1-2,7-24H2,3-6H3/t27-,28-,29-,30-,31-,32-,33+,34+,39-,40-,41+,42+/m0/s1 |
| InChI Key | LLNCGQZLFNYPSF-KFNYSWBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H60O10 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.05,32.012,17.016,21]dotriacontane-8,24-dione |
| (1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis((3S)-2-oxooxolan-3-yl)-7,10,23,26-tetraoxapentacyclo(26.4.0.05,32.012,17.016,21)dotriacontane-8,24-dione |
| RefChem:179903 |
| CHEBI:217437 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.8289 | 82.89% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7824 | 78.24% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7783 | 77.83% |
| P-glycoprotein substrate | - | 0.7533 | 75.33% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.9087 | 90.87% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.8064 | 80.64% |
| CYP2C8 inhibition | - | 0.6442 | 64.42% |
| CYP inhibitory promiscuity | - | 0.9126 | 91.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8816 | 88.16% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.5566 | 55.66% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.8832 | 88.32% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6868 | 68.68% |
| Acute Oral Toxicity (c) | III | 0.4891 | 48.91% |
| Estrogen receptor binding | + | 0.7551 | 75.51% |
| Androgen receptor binding | + | 0.7882 | 78.82% |
| Thyroid receptor binding | - | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | + | 0.6675 | 66.75% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.7757 | 77.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.43% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.33% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.92% | 96.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.23% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.37% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587410 |
| LOTUS | LTS0140961 |
| wikiData | Q77565370 |