12beta-hydroxy-13alpha-methoxyverruculogen TR-2
| Internal ID | 3aeab9a3-7e75-48bc-93b5-1641ca3649ac |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | CC(C)(CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)OC)C5=C(N2)C=C(C=C5)OC)O |
| SMILES (Isomeric) | CC(C)(C[C@H]1C2=C([C@@H]([C@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)OC)C5=C(N2)C=C(C=C5)OC)O |
| InChI | InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16-,19-,23-/m0/s1 |
| InChI Key | IQQGHQDLZFLSGU-YZQOHXRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H29N3O6 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.20563565 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 12beta-hydroxy-13alpha-methoxyverruculogen TR-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8606 | 86.06% |
| Caco-2 | + | 0.5418 | 54.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7262 | 72.62% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9369 | 93.69% |
| P-glycoprotein inhibitior | + | 0.6184 | 61.84% |
| P-glycoprotein substrate | + | 0.6488 | 64.88% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.7957 | 79.57% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.8502 | 85.02% |
| CYP1A2 inhibition | - | 0.7827 | 78.27% |
| CYP2C8 inhibition | - | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | - | 0.7348 | 73.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3866 | 38.66% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5892 | 58.92% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8536 | 85.36% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.8170 | 81.70% |
| Androgen receptor binding | + | 0.8220 | 82.20% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.6394 | 63.94% |
| Aromatase binding | + | 0.6749 | 67.49% |
| PPAR gamma | + | 0.5730 | 57.30% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6585 | 65.85% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.12% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.60% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.66% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.40% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.29% | 86.92% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.24% | 91.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.86% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.54% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.42% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.52% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.33% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.22% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.20% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.33% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.15% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.94% | 99.18% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.08% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.09% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56954715 |
| LOTUS | LTS0270024 |
| wikiData | Q105118535 |