2-[[(2S,3S,6R,8R,9S)-3,9-Dimethyl-8-[(R)-1-methyl-2-oxo-2-(1H-pyrrole-2-yl)ethyl]-1,7-dioxaspiro[5.5]undeca-2-yl]methyl]benzoxazole-4-carboxylic acid
| Internal ID | 253deeb8-8d5c-48c1-88fc-735c9215486a |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | 2-[[(2R,3S,6R,8S,9S)-3,9-dimethyl-2-[(2R)-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) | CC1CCC2(CCC(C(O2)C(C)C(=O)C3=CC=CN3)C)OC1CC4=NC5=C(C=CC=C5O4)C(=O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@@H](C)C(=O)C3=CC=CN3)C)O[C@H]1CC4=NC5=C(C=CC=C5O4)C(=O)O |
| InChI | InChI=1S/C27H32N2O6/c1-15-9-11-27(12-10-16(2)25(35-27)17(3)24(30)19-7-5-13-28-19)34-21(15)14-22-29-23-18(26(31)32)6-4-8-20(23)33-22/h4-8,13,15-17,21,25,28H,9-12,14H2,1-3H3,(H,31,32)/t15-,16-,17-,21-,25+,27+/m0/s1 |
| InChI Key | JVWDUSITPKTTFF-LWZAIHBKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32N2O6 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.22603674 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[[(2S,3S,6R,8R,9S)-3,9-Dimethyl-8-[(R)-1-methyl-2-oxo-2-(1H-pyrrole-2-yl)ethyl]-1,7-dioxaspiro[5.5]undeca-2-yl]methyl]benzoxazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/ff7c4470-257f-11ee-a954-7d0502497f0e.jpg "2D Structure of 2-[[(2S,3S,6R,8R,9S)-3,9-Dimethyl-8-[(R)-1-methyl-2-oxo-2-(1H-pyrrole-2-yl)ethyl]-1,7-dioxaspiro[5.5]undeca-2-yl]methyl]benzoxazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8620 | 86.20% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4939 | 49.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9259 | 92.59% |
| P-glycoprotein inhibitior | - | 0.5355 | 53.55% |
| P-glycoprotein substrate | + | 0.5496 | 54.96% |
| CYP3A4 substrate | + | 0.6157 | 61.57% |
| CYP2C9 substrate | + | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.5055 | 50.55% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.8116 | 81.16% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8040 | 80.40% |
| CYP2C8 inhibition | + | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.6739 | 67.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6471 | 64.71% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6798 | 67.98% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6689 | 66.89% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9015 | 90.15% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.8359 | 83.59% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | + | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | + | 0.6821 | 68.21% |
| PPAR gamma | + | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
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 | 97.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.25% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.01% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.00% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.50% | 92.88% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.24% | 88.84% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.19% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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