(1S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14,16-pentaen-18-ol
| Internal ID | 2da46dc9-6a63-438f-a4b2-2f5f0e150120 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (1S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14,16-pentaen-18-ol |
| SMILES (Canonical) | C1C=C2C=CC(C3C2N1CC4=CC5=C(C=C34)OCO5)O |
| SMILES (Isomeric) | C1C=C2C=CC([C@@H]3[C@@H]2N1CC4=CC5=C(C=C34)OCO5)O |
| InChI | InChI=1S/C16H15NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1-3,5-6,12,15-16,18H,4,7-8H2/t12?,15-,16-/m1/s1 |
| InChI Key | HZRPCZPAUNSTFO-XHAYOOOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H15NO3 |
| Molecular Weight | 269.29 g/mol |
| Exact Mass | 269.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14,16-pentaen-18-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s19s-57-dioxa-12-azapentacyclo1061021004801519nonadeca-24891416-pentaen-18-ol.jpg "2D Structure of (1S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14,16-pentaen-18-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6856 | 68.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein substrate | - | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.5278 | 52.78% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | + | 0.4016 | 40.16% |
| CYP3A4 inhibition | - | 0.6049 | 60.49% |
| CYP2C9 inhibition | - | 0.7694 | 76.94% |
| CYP2C19 inhibition | - | 0.6429 | 64.29% |
| CYP2D6 inhibition | + | 0.8589 | 85.89% |
| CYP1A2 inhibition | + | 0.8320 | 83.20% |
| CYP2C8 inhibition | - | 0.9069 | 90.69% |
| CYP inhibitory promiscuity | + | 0.6383 | 63.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4716 | 47.16% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7108 | 71.08% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5954 | 59.54% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.7649 | 76.49% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8288 | 82.88% |
| Acute Oral Toxicity (c) | III | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.5350 | 53.50% |
| Androgen receptor binding | - | 0.6075 | 60.75% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | - | 0.5769 | 57.69% |
| Aromatase binding | + | 0.5267 | 52.67% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.8685 | 86.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6889 | 68.89% |
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 | 95.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.03% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.16% | 80.96% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.41% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.63% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.12% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.61% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.40% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.15% | 86.00% |
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 | 162817005 |
| LOTUS | LTS0100803 |
| wikiData | Q105110681 |