(1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene
| Internal ID | 37affd8f-8c19-4e7f-9d02-83736f4056ff |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene |
| SMILES (Canonical) | COC1=C2CN3CCC4(C3C=CC=C4)C2=CC5=C1OCO5 |
| SMILES (Isomeric) | COC1=C2CN3CC[C@@]4([C@H]3C=CC=C4)C2=CC5=C1OCO5 |
| InChI | InChI=1S/C17H17NO3/c1-19-15-11-9-18-7-6-17(5-3-2-4-14(17)18)12(11)8-13-16(15)21-10-20-13/h2-5,8,14H,6-7,9-10H2,1H3/t14-,17-/m1/s1 |
| InChI Key | VCSWAZYWPQVDCB-RHSMWYFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17NO3 |
| Molecular Weight | 283.32 g/mol |
| Exact Mass | 283.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 30.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene](https://plantaedb.com/storage/docs/compounds/2023/07/57088320-26ba-11ee-9724-21a9073378b7.jpg "2D Structure of (1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | + | 0.8950 | 89.50% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4776 | 47.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | - | 0.7310 | 73.10% |
| P-glycoprotein substrate | - | 0.6330 | 63.30% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 0.6257 | 62.57% |
| CYP2D6 substrate | + | 0.5197 | 51.97% |
| CYP3A4 inhibition | + | 0.6120 | 61.20% |
| CYP2C9 inhibition | - | 0.8832 | 88.32% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | + | 0.7698 | 76.98% |
| CYP1A2 inhibition | + | 0.5746 | 57.46% |
| CYP2C8 inhibition | - | 0.7390 | 73.90% |
| CYP inhibitory promiscuity | + | 0.6352 | 63.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5274 | 52.74% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7918 | 79.18% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7073 | 70.73% |
| Acute Oral Toxicity (c) | III | 0.5264 | 52.64% |
| Estrogen receptor binding | + | 0.5974 | 59.74% |
| Androgen receptor binding | - | 0.5081 | 50.81% |
| Thyroid receptor binding | + | 0.6854 | 68.54% |
| Glucocorticoid receptor binding | + | 0.6033 | 60.33% |
| Aromatase binding | - | 0.6409 | 64.09% |
| PPAR gamma | + | 0.5337 | 53.37% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7099 | 70.99% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.43% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.65% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 86.01% | 95.12% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.56% | 80.96% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.37% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.26% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.85% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.71% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.40% | 82.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.34% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.61% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.60% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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