(9S,12S,15S)-9-amino-4-hydroxy-12-[(1S)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
| Internal ID | b8700b25-b854-4e58-adad-b25fdee65168 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (9S,12S,15S)-9-amino-4-hydroxy-12-[(1S)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid |
| SMILES (Canonical) | CC(C1C(=O)NC(CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC(C(=O)N1)N)O)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OC3=C(C=CC(=C3)C[C@@H](C(=O)N1)N)O)C(=O)O)O |
| InChI | InChI=1S/C22H25N3O7/c1-11(26)19-21(29)24-16(22(30)31)9-12-2-5-14(6-3-12)32-18-10-13(4-7-17(18)27)8-15(23)20(28)25-19/h2-7,10-11,15-16,19,26-27H,8-9,23H2,1H3,(H,24,29)(H,25,28)(H,30,31)/t11-,15-,16-,19-/m0/s1 |
| InChI Key | YXFUJDVVUHPHCZ-FANORHJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25N3O7 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.16925015 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9S,12S,15S)-9-amino-4-hydroxy-12-[(1S)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc94a920-855f-11ee-9e5e-8debca239ef1.jpg "2D Structure of (9S,12S,15S)-9-amino-4-hydroxy-12-[(1S)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6625 | 66.25% |
| Caco-2 | - | 0.9213 | 92.13% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.6131 | 61.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | + | 0.7948 | 79.48% |
| P-glycoprotein inhibitior | - | 0.6610 | 66.10% |
| P-glycoprotein substrate | + | 0.5739 | 57.39% |
| CYP3A4 substrate | + | 0.5342 | 53.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7943 | 79.43% |
| CYP3A4 inhibition | - | 0.9356 | 93.56% |
| CYP2C9 inhibition | - | 0.9122 | 91.22% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8664 | 86.64% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9848 | 98.48% |
| Skin irritation | - | 0.8284 | 82.84% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6507 | 65.07% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5700 | 57.00% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5120 | 51.20% |
| Acute Oral Toxicity (c) | III | 0.6102 | 61.02% |
| Estrogen receptor binding | + | 0.5934 | 59.34% |
| Androgen receptor binding | + | 0.7028 | 70.28% |
| Thyroid receptor binding | - | 0.5084 | 50.84% |
| Glucocorticoid receptor binding | + | 0.6773 | 67.73% |
| Aromatase binding | - | 0.6965 | 69.65% |
| PPAR gamma | + | 0.6162 | 61.62% |
| Honey bee toxicity | - | 0.8660 | 86.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4317 | 43.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.61% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.77% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.71% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.94% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.94% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.68% | 80.71% |
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 | 10575238 |
| LOTUS | LTS0263511 |
| wikiData | Q105367545 |