Makaluvamine K
| Internal ID | 7a81e8d5-8960-421a-ba2e-c72ab846a0b6 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19N3O2/c1-22-11-13-7-9-20-15-10-16(19(24)18(22)17(13)15)21-8-6-12-2-4-14(23)5-3-12/h2-5,10-11,21,23H,6-9H2,1H3 |
| InChI Key | MFJASCFAUMWBMV-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C19H19N3O2 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 66.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 174232-36-1 |
| Pyrrolo(4,3,2-de)quinolin-8(1H)-one, 3,4-dihydro-7-((2-(4-hydroxyphenyl)ethyl)amino)-1-methyl- |
| Pyrrolo[4,3,2-de]quinolin-8(1H)-one, 3,4-dihydro-7-[[2-(4-hydroxyphenyl)ethyl]amino]-1-methyl- |
| CHEMBL272373 |
| DTXSID70169799 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | - | 0.5361 | 53.61% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6391 | 63.91% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6971 | 69.71% |
| P-glycoprotein inhibitior | + | 0.6028 | 60.28% |
| P-glycoprotein substrate | + | 0.7691 | 76.91% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7817 | 78.17% |
| CYP3A4 inhibition | + | 0.6837 | 68.37% |
| CYP2C9 inhibition | - | 0.6886 | 68.86% |
| CYP2C19 inhibition | - | 0.7055 | 70.55% |
| CYP2D6 inhibition | + | 0.6087 | 60.87% |
| CYP1A2 inhibition | + | 0.6629 | 66.29% |
| CYP2C8 inhibition | - | 0.5898 | 58.98% |
| CYP inhibitory promiscuity | + | 0.8637 | 86.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6489 | 64.89% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7863 | 78.63% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.7651 | 76.51% |
| Thyroid receptor binding | + | 0.8011 | 80.11% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.7536 | 75.36% |
| PPAR gamma | + | 0.6192 | 61.92% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6181 | 61.81% |
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 | 99.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.77% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.93% | 90.71% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 86.09% | 83.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.07% | 98.59% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.89% | 95.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.57% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.03% | 96.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.47% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.15% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.03% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.61% | 95.52% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.09% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.54% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 464127 |
| LOTUS | LTS0094581 |
| wikiData | Q83039566 |