[(1S,3S,4S,5S,5'R,7R,10S)-3-hydroxy-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
| Internal ID | 34e0a606-d662-42ae-be0a-e3066e032d9d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(1S,3S,4S,5S,5'R,7R,10S)-3-hydroxy-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(CO4)N(C5=O)C)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@H](CO4)N(C5=O)C)O)(C)C |
| InChI | InChI=1S/C20H26N2O8/c1-9-17(3,4)14(25)19(30-9)6-12-18(27,15(19)29-10(2)23)8-20-16(26)21(5)11(7-28-20)13(24)22(12)20/h9,11-12,15,27H,6-8H2,1-5H3/t9-,11+,12-,15+,18+,19-,20+/m1/s1 |
| InChI Key | OCOGVDWCHPHWSN-CZRFJOLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26N2O8 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,5S,5'R,7R,10S)-3-hydroxy-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/babc8b20-8764-11ee-a15a-bff1bf92924c.jpg "2D Structure of [(1S,3S,4S,5S,5'R,7R,10S)-3-hydroxy-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-oxa-8,11-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8427 | 84.27% |
| Caco-2 | - | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8313 | 83.13% |
| P-glycoprotein inhibitior | - | 0.5557 | 55.57% |
| P-glycoprotein substrate | + | 0.5179 | 51.79% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8964 | 89.64% |
| CYP2C8 inhibition | - | 0.7432 | 74.32% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5893 | 58.93% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6202 | 62.02% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6845 | 68.45% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.7750 | 77.50% |
| Thyroid receptor binding | + | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | + | 0.6636 | 66.36% |
| Aromatase binding | - | 0.5490 | 54.90% |
| PPAR gamma | + | 0.5677 | 56.77% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.6773 | 67.73% |
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 | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.05% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.34% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.76% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.68% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.33% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.16% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.46% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163014472 |
| LOTUS | LTS0058951 |
| wikiData | Q105189487 |