(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl) 2-amino-2-oxoacetate
| Internal ID | c4142a13-f873-4c53-8a89-617b0cdada4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl) 2-amino-2-oxoacetate |
| SMILES (Canonical) | CC1(C2CCC3CC(CC=C3C2(CCC1OC(=O)C(=O)N)C)(C)C=C)C |
| SMILES (Isomeric) | CC1(C2CCC3CC(CC=C3C2(CCC1OC(=O)C(=O)N)C)(C)C=C)C |
| InChI | InChI=1S/C22H33NO3/c1-6-21(4)11-9-15-14(13-21)7-8-16-20(2,3)17(10-12-22(15,16)5)26-19(25)18(23)24/h6,9,14,16-17H,1,7-8,10-13H2,2-5H3,(H2,23,24) |
| InChI Key | ROGOIRNZFGWBLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 69.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.6090 | 60.90% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.7818 | 78.18% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6678 | 66.78% |
| P-glycoprotein inhibitior | - | 0.5289 | 52.89% |
| P-glycoprotein substrate | - | 0.7899 | 78.99% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.6303 | 63.03% |
| CYP2C9 inhibition | - | 0.6775 | 67.75% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | + | 0.4945 | 49.45% |
| CYP inhibitory promiscuity | - | 0.6628 | 66.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9767 | 97.67% |
| Skin irritation | - | 0.7134 | 71.34% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8512 | 85.12% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7811 | 78.11% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.6531 | 65.31% |
| Estrogen receptor binding | + | 0.8999 | 89.99% |
| Androgen receptor binding | + | 0.5325 | 53.25% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.6155 | 61.55% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.19% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.59% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.59% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.64% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.17% | 94.05% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74218228 |
| LOTUS | LTS0026820 |
| wikiData | Q104196800 |