Makaluvamine F
| Internal ID | e995384b-ff11-41cd-b7de-b39c77711d1d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 10-[(5-bromo-6-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)amino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14BrN3O2S/c19-10-3-9-4-15(25-14(9)6-13(10)23)22-12-5-11-16-8(1-2-20-11)7-21-17(16)18(12)24/h3,5-7,15,22-24H,1-2,4H2 |
| InChI Key | JHEIQQFNYPCZDD-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H14BrN3O2S |
| Molecular Weight | 416.30 g/mol |
| Exact Mass | 414.99901 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (-)-Makaluvamine F |
| CHEMBL509890 |
| BDBM50312636 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4860 | 48.60% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | - | 0.5188 | 51.88% |
| P-glycoprotein inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein substrate | + | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.7679 | 76.79% |
| CYP3A4 inhibition | - | 0.7850 | 78.50% |
| CYP2C9 inhibition | + | 0.6461 | 64.61% |
| CYP2C19 inhibition | + | 0.6494 | 64.94% |
| CYP2D6 inhibition | - | 0.6788 | 67.88% |
| CYP1A2 inhibition | + | 0.7510 | 75.10% |
| CYP2C8 inhibition | + | 0.5554 | 55.54% |
| CYP inhibitory promiscuity | + | 0.9255 | 92.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8440 | 84.40% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8793 | 87.93% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7581 | 75.81% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9131 | 91.31% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.6297 | 62.97% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.7574 | 75.74% |
| Aromatase binding | + | 0.8043 | 80.43% |
| PPAR gamma | + | 0.8378 | 83.78% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 93.29% | 97.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.11% | 95.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.55% | 80.96% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.20% | 91.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.04% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.27% | 92.94% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.05% | 97.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.09% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.23% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.85% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.58% | 88.48% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.37% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.32% | 94.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.15% | 96.76% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.11% | 85.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.93% | 83.10% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.72% | 95.53% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.64% | 93.53% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.62% | 98.24% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.41% | 98.05% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.41% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
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| PubChem | 135407624 |
| LOTUS | LTS0144254 |
| wikiData | Q105127923 |