5-amino-2-[[(2S,3R,5S,6R,8S,9S)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
| Internal ID | 77197d31-7534-4330-b3df-824f5e15a0b2 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | 5-amino-2-[[(2S,3R,5S,6R,8S,9S)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35N3O6/c1-14-9-10-28(16(3)12-15(2)26(37-28)17(4)25(32)19-6-5-11-30-19)36-21(14)13-22-31-24-20(35-22)8-7-18(29)23(24)27(33)34/h5-8,11,14-17,21,26,30H,9-10,12-13,29H2,1-4H3,(H,33,34)/t14-,15+,16-,17+,21-,26-,28+/m0/s1 |
| InChI Key | RSXRDGOFYLCNJP-NFPZURGXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H35N3O6 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.25258584 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-amino-2-[[(2S,3R,5S,6R,8S,9S)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4dc9e930-85af-11ee-ba75-ff8939bf2290.jpg "2D Structure of 5-amino-2-[[(2S,3R,5S,6R,8S,9S)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6927 | 69.27% |
| Caco-2 | - | 0.8111 | 81.11% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.5051 | 50.51% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8937 | 89.37% |
| P-glycoprotein inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein substrate | + | 0.6733 | 67.33% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | + | 0.6204 | 62.04% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | + | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | + | 0.6602 | 66.02% |
| CYP inhibitory promiscuity | - | 0.5336 | 53.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3887 | 38.87% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5557 | 55.57% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9425 | 94.25% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | + | 0.8392 | 83.92% |
| Aromatase binding | + | 0.7376 | 73.76% |
| PPAR gamma | + | 0.6367 | 63.67% |
| Honey bee toxicity | - | 0.8340 | 83.40% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 | 98.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.64% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.77% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.84% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.89% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.41% | 94.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
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 | 163113228 |
| LOTUS | LTS0244623 |
| wikiData | Q105244943 |