Hydrocofarmine
| Internal ID | 41190963-32e7-440f-a67a-a74e779da86b |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | 4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide |
| SMILES (Canonical) | C[NH+]1CCC2=CC3=C(C(=C2C1)OC)OCO3.[Br-] |
| SMILES (Isomeric) | C[NH+]1CCC2=CC3=C(C(=C2C1)OC)OCO3.[Br-] |
| InChI | InChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H |
| InChI Key | VMLDPXIOBIJNAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16BrNO3 |
| Molecular Weight | 302.16 g/mol |
| Exact Mass | 301.03136 g/mol |
| Topological Polar Surface Area (TPSA) | 32.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Hydrocofarmine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8932 | 89.32% |
| Caco-2 | + | 0.9184 | 91.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.9257 | 92.57% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8477 | 84.77% |
| P-glycoprotein inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein substrate | - | 0.9081 | 90.81% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | + | 0.3704 | 37.04% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | + | 0.5129 | 51.29% |
| CYP1A2 inhibition | + | 0.6561 | 65.61% |
| CYP2C8 inhibition | - | 0.8112 | 81.12% |
| CYP inhibitory promiscuity | - | 0.7403 | 74.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8910 | 89.10% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.7104 | 71.04% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4675 | 46.75% |
| Acute Oral Toxicity (c) | III | 0.5241 | 52.41% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.6209 | 62.09% |
| Thyroid receptor binding | - | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | - | 0.6547 | 65.47% |
| Aromatase binding | - | 0.7649 | 76.49% |
| PPAR gamma | - | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7576 | 75.76% |
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 | 97.65% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.26% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.10% | 83.82% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.88% | 82.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.46% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.04% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.62% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.81% | 80.96% |
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compound!
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