(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18,20-heptaene
| Internal ID | e36d1f3b-7ce6-404f-ab82-ccd842aa767d |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | (12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18,20-heptaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-9,12,20H,10-11H2,1-3H3/t12-,20+/m0/s1 |
| InChI Key | XSOKSDXTNIQQJD-FKIZINRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21NO4 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Dehydrocavidine,(S) |
| MFCD03427704 |
| AC-35035 |
![2D Structure of (12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18,20-heptaene](https://plantaedb.com/storage/docs/compounds/2023/07/dehydrocavidines.jpg "2D Structure of (12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18,20-heptaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9022 | 90.22% |
| Caco-2 | + | 0.9162 | 91.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9056 | 90.56% |
| P-glycoprotein inhibitior | + | 0.8196 | 81.96% |
| P-glycoprotein substrate | - | 0.6083 | 60.83% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | + | 0.4066 | 40.66% |
| CYP3A4 inhibition | + | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.6864 | 68.64% |
| CYP2C19 inhibition | + | 0.8163 | 81.63% |
| CYP2D6 inhibition | + | 0.7671 | 76.71% |
| CYP1A2 inhibition | + | 0.8176 | 81.76% |
| CYP2C8 inhibition | - | 0.5850 | 58.50% |
| CYP inhibitory promiscuity | + | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4067 | 40.67% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9814 | 98.14% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7353 | 73.53% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6427 | 64.27% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | + | 0.6667 | 66.67% |
| Androgen receptor binding | - | 0.5480 | 54.80% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.7938 | 79.38% |
| Aromatase binding | - | 0.6496 | 64.96% |
| PPAR gamma | + | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9145 | 91.45% |
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 | 97.10% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.07% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.55% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.75% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.59% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 89.63% | 82.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.71% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.14% | 98.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.80% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.79% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
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