Makaluvamine D
| Internal ID | 02c33fdf-2d19-49b7-8e96-e48cf2b0e4eb |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylamino]-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/C18H17N3O2/c22-13-3-1-11(2-4-13)5-7-20-15-9-14-16-12(6-8-19-14)10-21-17(16)18(15)23/h1-4,9-10,20,22-23H,5-8H2 |
| InChI Key | ZNESWGWELCKEMO-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C18H17N3O2 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 77.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 146555-81-9 |
| Pyrrolo(4,3,2-de)quinolin-8(1H)-one, 3,4-dihydro-7-((2-(4-hydroxyphenyl)ethyl)amino)- |
| Pyrrolo[4,3,2-de]quinolin-8(1H)-one, 3,4-dihydro-7-[[2-(4-hydroxyphenyl)ethyl]amino]- |
| SCHEMBL29489937 |
| DTXSID60932853 |
| [2-(4-hydroxyphenyl)ethylamino][?]one |
| 7-{[2-(4-Hydroxyphenyl)ethyl]amino}-4,5-dihydropyrrolo[4,3,2-de]quinolin-8(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9383 | 93.83% |
| Caco-2 | - | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5447 | 54.47% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6105 | 61.05% |
| P-glycoprotein inhibitior | - | 0.6281 | 62.81% |
| P-glycoprotein substrate | + | 0.7969 | 79.69% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | + | 0.5844 | 58.44% |
| CYP2D6 substrate | + | 0.3539 | 35.39% |
| CYP3A4 inhibition | - | 0.8144 | 81.44% |
| CYP2C9 inhibition | - | 0.6396 | 63.96% |
| CYP2C19 inhibition | - | 0.6724 | 67.24% |
| CYP2D6 inhibition | + | 0.5717 | 57.17% |
| CYP1A2 inhibition | + | 0.7452 | 74.52% |
| CYP2C8 inhibition | + | 0.8036 | 80.36% |
| CYP inhibitory promiscuity | + | 0.6214 | 62.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6585 | 65.85% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8899 | 88.99% |
| Acute Oral Toxicity (c) | III | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.8974 | 89.74% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.7388 | 73.88% |
| Glucocorticoid receptor binding | + | 0.8618 | 86.18% |
| Aromatase binding | + | 0.7952 | 79.52% |
| PPAR gamma | + | 0.7977 | 79.77% |
| Honey bee toxicity | - | 0.8276 | 82.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3721 | 37.21% |
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 | 96.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.70% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.16% | 97.23% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.33% | 95.34% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.70% | 93.81% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.03% | 93.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.64% | 97.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 83.53% | 83.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.79% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.60% | 94.00% |
| CHEMBL2954 | P25774 | Cathepsin S | 81.27% | 95.60% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.21% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 457711 |
| LOTUS | LTS0076704 |
| wikiData | Q105380016 |