[(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
| Internal ID | d7ad53fd-0eb4-4260-9730-84f00e02a21a |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47NO6/c1-18-19(17-35-24(32)12-14-30(7)8)9-10-20-26(18)21(31)15-22-28(4,5)23(11-13-29(20,22)6)36-25(33)16-27(2,3)34/h17-18,20,22-23,26,34H,9-16H2,1-8H3/b19-17-/t18?,20?,22?,23-,26-,29+/m0/s1 |
| InChI Key | XWTLZPWVWWXKPC-OBRAGAJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H47NO6 |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.34033822 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/07/64f77760-2654-11ee-8d5b-7f8c0094a1c4.jpg "2D Structure of [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.6838 | 68.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.7801 | 78.01% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8108 | 81.08% |
| P-glycoprotein inhibitior | + | 0.7252 | 72.52% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.7478 | 74.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7494 | 74.94% |
| CYP3A4 inhibition | - | 0.7696 | 76.96% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.9052 | 90.52% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8141 | 81.41% |
| CYP2C8 inhibition | + | 0.4868 | 48.68% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.6901 | 69.01% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4635 | 46.35% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.7941 | 79.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8224 | 82.24% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.6744 | 67.44% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7871 | 78.71% |
| Aromatase binding | + | 0.7279 | 72.79% |
| PPAR gamma | + | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9588 | 95.88% |
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 | 98.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.20% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.20% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.50% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.92% | 97.79% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.07% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.83% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.53% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.44% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.07% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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