Bihydroprotopine
| Internal ID | 56e1c97b-0e0e-4d7b-81ab-79be88292b4c |
| Taxonomy | Organoheterocyclic compounds > Dibenzazecins |
| IUPAC Name | 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H21NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8,16,22H,4-6,9-11H2,1H3 |
| InChI Key | VVKPTQWGSHLYGL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H21NO5 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| VVKPTQWGSHLYGL-UHFFFAOYSA-N |
| AKOS024322916 |
| 7-Methyl-6,7,8,9,15,16-hexahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15-ol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.7555 | 75.55% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6509 | 65.09% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5599 | 55.99% |
| BSEP inhibitior | + | 0.8142 | 81.42% |
| P-glycoprotein inhibitior | - | 0.5665 | 56.65% |
| P-glycoprotein substrate | - | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | + | 0.6156 | 61.56% |
| CYP3A4 inhibition | - | 0.8495 | 84.95% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | + | 0.7098 | 70.98% |
| CYP2D6 inhibition | + | 0.7507 | 75.07% |
| CYP1A2 inhibition | + | 0.6856 | 68.56% |
| CYP2C8 inhibition | - | 0.8828 | 88.28% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5495 | 54.95% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8267 | 82.67% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6974 | 69.74% |
| Acute Oral Toxicity (c) | III | 0.7043 | 70.43% |
| Estrogen receptor binding | + | 0.6099 | 60.99% |
| Androgen receptor binding | + | 0.5706 | 57.06% |
| Thyroid receptor binding | - | 0.6142 | 61.42% |
| Glucocorticoid receptor binding | + | 0.5387 | 53.87% |
| Aromatase binding | - | 0.5052 | 50.52% |
| PPAR gamma | + | 0.5555 | 55.55% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7883 | 78.83% |
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 | 97.49% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.32% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.10% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.82% | 95.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 92.09% | 91.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.19% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.76% | 96.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.27% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.98% | 85.14% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.95% | 90.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.35% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.59% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.03% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.65% | 86.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.50% | 82.67% |
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 | 590687 |
| LOTUS | LTS0185149 |
| wikiData | Q105297710 |