[(2S,4S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
| Internal ID | cab4e518-6783-4567-ad16-729534d46ac0 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(2S,4S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/t14?,15?,16-,17+,18-/m0/s1 |
| InChI Key | WCNNCIUCJFPASX-YOHUBWIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30N2O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S,4S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8f6c9a10-83ff-11ee-bec8-3b4b9562c341.jpg "2D Structure of [(2S,4S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7005 | 70.05% |
| Caco-2 | - | 0.7179 | 71.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6132 | 61.32% |
| P-glycoprotein inhibitior | + | 0.6460 | 64.60% |
| P-glycoprotein substrate | + | 0.6317 | 63.17% |
| CYP3A4 substrate | + | 0.6500 | 65.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4302 | 43.02% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.7619 | 76.19% |
| CYP2C8 inhibition | - | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.8604 | 86.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6336 | 63.36% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | - | 0.8149 | 81.49% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4816 | 48.16% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7655 | 76.55% |
| Acute Oral Toxicity (c) | III | 0.6732 | 67.32% |
| Estrogen receptor binding | + | 0.6885 | 68.85% |
| Androgen receptor binding | + | 0.6144 | 61.44% |
| Thyroid receptor binding | - | 0.5362 | 53.62% |
| Glucocorticoid receptor binding | + | 0.5459 | 54.59% |
| Aromatase binding | - | 0.4937 | 49.37% |
| PPAR gamma | - | 0.5196 | 51.96% |
| Honey bee toxicity | - | 0.8968 | 89.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6207 | 62.07% |
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 | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.05% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.08% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.95% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.72% | 92.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.08% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.01% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.49% | 91.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.67% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.40% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.97% | 94.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.80% | 91.96% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
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 | 139031208 |
| LOTUS | LTS0227723 |
| wikiData | Q27106171 |