23-Deoxypaeonenoide A, (rel)-
| Internal ID | 103920d7-5cc7-44aa-b6c8-8546e7ba71d0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,2S,4S,5R,6R,9S,10R,11R,14R,15S,18S,23R)-9,10-dihydroxy-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC3(C2C4C(O4)C56C3(CCC7(C5CC(=C)CC7)C(=O)O6)C)C)(C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(C)O)O |
| InChI | InChI=1S/C28H40O5/c1-15-6-11-27-13-12-25(4)24(3)10-7-16-23(2,9-8-18(29)26(16,5)31)20(24)19-21(32-19)28(25,17(27)14-15)33-22(27)30/h16-21,29,31H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-/m1/s1 |
| InChI Key | SZILVBCYKIZRPO-MOBNGVPASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:69576 |
| Q27137920 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.5496 | 54.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6377 | 63.77% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.8588 | 85.88% |
| P-glycoprotein inhibitior | - | 0.6781 | 67.81% |
| P-glycoprotein substrate | - | 0.5979 | 59.79% |
| CYP3A4 substrate | + | 0.7168 | 71.68% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8257 | 82.57% |
| CYP3A4 inhibition | - | 0.5699 | 56.99% |
| CYP2C9 inhibition | - | 0.7739 | 77.39% |
| CYP2C19 inhibition | - | 0.7700 | 77.00% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.6425 | 64.25% |
| CYP2C8 inhibition | - | 0.5796 | 57.96% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4823 | 48.23% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | + | 0.5775 | 57.75% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6482 | 64.82% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8036 | 80.36% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7749 | 77.49% |
| Acute Oral Toxicity (c) | III | 0.3027 | 30.27% |
| Estrogen receptor binding | + | 0.6536 | 65.36% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.7791 | 77.91% |
| PPAR gamma | + | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 92.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.75% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.45% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.80% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.68% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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