Rosenonolactone 15,16-acetonide E
| Internal ID | 76f71681-debc-4580-97c0-0241d436e55e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,5R,7R,10S,11S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione |
| SMILES (Canonical) | CC1(OCC(O1)C2(CCC3(C(C2)C(=O)CC4C35CCCC4(C(=O)O5)C)C)C)C |
| SMILES (Isomeric) | C[C@]1(CC[C@@]2([C@@H](C1)C(=O)C[C@@H]3[C@]24CCC[C@@]3(C(=O)O4)C)C)[C@@H]5COC(O5)(C)C |
| InChI | InChI=1S/C23H34O5/c1-19(2)26-13-17(27-19)20(3)9-10-22(5)14(12-20)15(24)11-16-21(4)7-6-8-23(16,22)28-18(21)25/h14,16-17H,6-13H2,1-5H3/t14-,16-,17-,20+,21-,22+,23+/m0/s1 |
| InChI Key | ZPFFGPITQXYMAE-AJFOSQHKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6273 | 62.73% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8283 | 82.83% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9707 | 97.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7650 | 76.50% |
| P-glycoprotein inhibitior | - | 0.5438 | 54.38% |
| P-glycoprotein substrate | - | 0.6229 | 62.29% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.8993 | 89.93% |
| CYP2C8 inhibition | - | 0.7114 | 71.14% |
| CYP inhibitory promiscuity | - | 0.9442 | 94.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8324 | 83.24% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.8907 | 89.07% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4780 | 47.80% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7891 | 78.91% |
| Acute Oral Toxicity (c) | III | 0.5877 | 58.77% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.7041 | 70.41% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | + | 0.7855 | 78.55% |
| PPAR gamma | - | 0.4915 | 49.15% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 95.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.01% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.70% | 94.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.21% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.91% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.84% | 95.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588155 |
| LOTUS | LTS0145240 |
| wikiData | Q105380876 |