Inubosin A
| Internal ID | 85dfda21-4612-434b-8c95-f92e3b489465 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines |
| IUPAC Name | 7-(hydroxymethyl)acridin-4-ol |
| SMILES (Canonical) | C1=CC2=CC3=C(C=CC(=C3)CO)N=C2C(=C1)O |
| SMILES (Isomeric) | C1=CC2=CC3=C(C=CC(=C3)CO)N=C2C(=C1)O |
| InChI | InChI=1S/C14H11NO2/c16-8-9-4-5-12-11(6-9)7-10-2-1-3-13(17)14(10)15-12/h1-7,16-17H,8H2 |
| InChI Key | ZVRXDSUQYITYNZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H11NO2 |
| Molecular Weight | 225.24 g/mol |
| Exact Mass | 225.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 53.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3422279 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.6198 | 61.98% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6398 | 63.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6383 | 63.83% |
| P-glycoprotein inhibitior | - | 0.9464 | 94.64% |
| P-glycoprotein substrate | - | 0.8884 | 88.84% |
| CYP3A4 substrate | - | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7119 | 71.19% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.6955 | 69.55% |
| CYP2D6 inhibition | - | 0.8008 | 80.08% |
| CYP1A2 inhibition | + | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.4519 | 45.19% |
| CYP inhibitory promiscuity | - | 0.5460 | 54.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8713 | 87.13% |
| Carcinogenicity (trinary) | Non-required | 0.7214 | 72.14% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | + | 0.8955 | 89.55% |
| Skin irritation | - | 0.7354 | 73.54% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6951 | 69.51% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7690 | 76.90% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | III | 0.6310 | 63.10% |
| Estrogen receptor binding | + | 0.9217 | 92.17% |
| Androgen receptor binding | + | 0.8290 | 82.90% |
| Thyroid receptor binding | + | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | + | 0.9202 | 92.02% |
| Aromatase binding | + | 0.9047 | 90.47% |
| PPAR gamma | + | 0.9395 | 93.95% |
| Honey bee toxicity | - | 0.9462 | 94.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9146 | 91.46% |
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 | 94.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 90.19% | 89.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 88.69% | 88.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.39% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.89% | 99.15% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.72% | 85.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.66% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.17% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.74% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.43% | 93.99% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.76% | 93.04% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.48% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 102196470 |
| LOTUS | LTS0033829 |
| wikiData | Q77570023 |