Shornephine A
| Internal ID | 5168470d-9a7c-49b2-bc3a-4bbd03eef413 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | (1R,4S,7S,9S)-4-benzyl-9,14-dihydroxy-1-(2-methylbut-3-en-2-yl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione |
| SMILES (Canonical) | CC(C)(C=C)C12C(CC3N1C(=O)C(OC3=O)CC4=CC=CC=C4)(C5=C(N2)C(=CC=C5)O)O |
| SMILES (Isomeric) | CC(C)(C=C)[C@]12[C@](C[C@@H]3N1C(=O)[C@@H](OC3=O)CC4=CC=CC=C4)(C5=C(N2)C(=CC=C5)O)O |
| InChI | InChI=1S/C25H26N2O5/c1-4-23(2,3)25-24(31,16-11-8-12-18(28)20(16)26-25)14-17-22(30)32-19(21(29)27(17)25)13-15-9-6-5-7-10-15/h4-12,17,19,26,28,31H,1,13-14H2,2-3H3/t17-,19-,24-,25+/m0/s1 |
| InChI Key | VMKCIRAJEVFSFR-LQTXRJQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26N2O5 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL4205964 |
| (1R,4S,7S,9S)-4-benzyl-9,14-dihydroxy-1-(2-methylbut-3-en-2-yl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6710 | 67.10% |
| Caco-2 | - | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4559 | 45.59% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein inhibitior | + | 0.6448 | 64.48% |
| P-glycoprotein substrate | + | 0.5563 | 55.63% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.6170 | 61.70% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | - | 0.7196 | 71.96% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.7942 | 79.42% |
| CYP2C8 inhibition | + | 0.4881 | 48.81% |
| CYP inhibitory promiscuity | - | 0.6723 | 67.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8311 | 83.11% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5648 | 56.48% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4625 | 46.25% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.5864 | 58.64% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.6791 | 67.91% |
| Aromatase binding | - | 0.5102 | 51.02% |
| PPAR gamma | + | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.8275 | 82.75% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.38% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.04% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.85% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.80% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.13% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.66% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.46% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 80.98% | 96.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10194855 |
| LOTUS | LTS0250291 |
| wikiData | Q77570991 |