8-Benzyl-17-(hydroxymethyl)-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
| Internal ID | dac7e632-0669-4d4f-a20a-4d0931ee1d76 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 8-benzyl-17-(hydroxymethyl)-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO4/c1-15-9-20-25-19(22-11-18(14-30)13-27(25,3)33-22)12-23(31)28(20)24(16(15)2)21(29-26(28)32)10-17-7-5-4-6-8-17/h4-9,16,18-22,24-25,30H,10-14H2,1-3H3,(H,29,32) |
| InChI Key | KHBULQQPPABKJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO4 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-Benzyl-17-(hydroxymethyl)-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a25a3bc0-8584-11ee-855f-8f037cef5e6e.jpg "2D Structure of 8-Benzyl-17-(hydroxymethyl)-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.6596 | 65.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6138 | 61.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9341 | 93.41% |
| P-glycoprotein inhibitior | + | 0.6145 | 61.45% |
| P-glycoprotein substrate | + | 0.6472 | 64.72% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.8562 | 85.62% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | + | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | - | 0.8086 | 80.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4598 | 45.98% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7371 | 73.71% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8309 | 83.09% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8449 | 84.49% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.4464 | 44.64% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.6927 | 69.27% |
| Thyroid receptor binding | + | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.7566 | 75.66% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.6963 | 69.63% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8898 | 88.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.64% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.23% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.30% | 97.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.76% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.92% | 96.61% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.89% | 95.48% |
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 | 162814554 |
| LOTUS | LTS0109691 |
| wikiData | Q104170282 |