[(2R,4aR,7S)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-[acetyl(hydroxy)amino]-2-oxoacetate
| Internal ID | 7cb7a0ed-ec5c-401d-9dfa-a4ecc40455e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4aR,7S)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-[acetyl(hydroxy)amino]-2-oxoacetate |
| SMILES (Canonical) | CC(=O)N(C(=O)C(=O)OC1CCC2(C(C1(C)C)CCC3C2=CCC(C3)(C)C=C)C)O |
| SMILES (Isomeric) | CC(=O)N(C(=O)C(=O)O[C@@H]1CC[C@@]2(C(C1(C)C)CCC3C2=CC[C@](C3)(C)C=C)C)O |
| InChI | InChI=1S/C24H35NO5/c1-7-23(5)12-10-17-16(14-23)8-9-18-22(3,4)19(11-13-24(17,18)6)30-21(28)20(27)25(29)15(2)26/h7,10,16,18-19,29H,1,8-9,11-14H2,2-6H3/t16?,18?,19-,23+,24+/m1/s1 |
| InChI Key | HNGLSAZJLQWHMF-HXPKWEKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO5 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,4aR,7S)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-[acetyl(hydroxy)amino]-2-oxoacetate](https://plantaedb.com/storage/docs/compounds/2023/11/1fda0680-8013-11ee-8d2b-adc11c93dc01.jpg "2D Structure of [(2R,4aR,7S)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-[acetyl(hydroxy)amino]-2-oxoacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.8119 | 81.19% |
| P-glycoprotein inhibitior | - | 0.4528 | 45.28% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.6202 | 62.02% |
| CYP2C9 inhibition | - | 0.7318 | 73.18% |
| CYP2C19 inhibition | - | 0.7323 | 73.23% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.7461 | 74.61% |
| CYP2C8 inhibition | + | 0.5906 | 59.06% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6943 | 69.43% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8028 | 80.28% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5103 | 51.03% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.6125 | 61.25% |
| Thyroid receptor binding | + | 0.6790 | 67.90% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.8003 | 80.03% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.6669 | 66.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.81% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.35% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.14% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.41% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.23% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.05% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162971933 |
| LOTUS | LTS0033094 |
| wikiData | Q105030854 |