21-Hydroxyrustmicin
| Internal ID | 19d58993-b809-4ace-9952-77a76fdb909c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,5S,7E,9S,12Z,14S)-14-ethyl-5-hydroxy-5,13-bis(hydroxymethyl)-7-methoxy-3,9-dimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| SMILES (Canonical) | CCC1C(=CC(=C)CC(C=C(CC(C(=O)C(C(=O)O1)C)(CO)O)OC)C)CO |
| SMILES (Isomeric) | CC[C@H]1/C(=C\C(=C)C[C@@H](/C=C(\C[C@@](C(=O)[C@H](C(=O)O1)C)(CO)O)/OC)C)/CO |
| InChI | InChI=1S/C21H32O7/c1-6-18-16(11-22)8-13(2)7-14(3)9-17(27-5)10-21(26,12-23)19(24)15(4)20(25)28-18/h8-9,14-15,18,22-23,26H,2,6-7,10-12H2,1,3-5H3/b16-8-,17-9+/t14-,15+,18-,21-/m0/s1 |
| InChI Key | YUDZJJCWRKNMJJ-IMQSPWHASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O7 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9090 | 90.90% |
| Caco-2 | + | 0.5149 | 51.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7284 | 72.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein inhibitior | - | 0.5729 | 57.29% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | + | 0.6299 | 62.99% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.7271 | 72.71% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6687 | 66.87% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.6855 | 68.55% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4504 | 45.04% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4724 | 47.24% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.5990 | 59.90% |
| Thyroid receptor binding | + | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.5933 | 59.33% |
| PPAR gamma | - | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.6971 | 69.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 | 96.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.41% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.74% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.10% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.22% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101088779 |
| LOTUS | LTS0183505 |
| wikiData | Q77385629 |