Oxytrofalcatin B
| Internal ID | 6148b4c7-4dce-4e52-9877-d4aab9a795f3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles |
| IUPAC Name | (3-hydroxyindol-1-yl)-(4-hydroxyphenyl)methanone |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)15(19)16-9-14(18)12-3-1-2-4-13(12)16/h1-9,17-18H |
| InChI Key | LOSQQHAJDMRYQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H11NO3 |
| Molecular Weight | 253.25 g/mol |
| Exact Mass | 253.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8496 | 84.96% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6501 | 65.01% |
| OATP2B1 inhibitior | - | 0.7243 | 72.43% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9383 | 93.83% |
| BSEP inhibitior | - | 0.7921 | 79.21% |
| P-glycoprotein inhibitior | - | 0.9050 | 90.50% |
| P-glycoprotein substrate | - | 0.8988 | 89.88% |
| CYP3A4 substrate | - | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.8358 | 83.58% |
| CYP2C9 inhibition | - | 0.7231 | 72.31% |
| CYP2C19 inhibition | - | 0.6269 | 62.69% |
| CYP2D6 inhibition | - | 0.8170 | 81.70% |
| CYP1A2 inhibition | + | 0.7664 | 76.64% |
| CYP2C8 inhibition | + | 0.5965 | 59.65% |
| CYP inhibitory promiscuity | - | 0.5257 | 52.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Warning | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.9547 | 95.47% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9027 | 90.27% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5462 | 54.62% |
| Nephrotoxicity | + | 0.4900 | 49.00% |
| Acute Oral Toxicity (c) | III | 0.5857 | 58.57% |
| Estrogen receptor binding | + | 0.8399 | 83.99% |
| Androgen receptor binding | + | 0.6514 | 65.14% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.9384 | 93.84% |
| Aromatase binding | + | 0.9174 | 91.74% |
| PPAR gamma | + | 0.8723 | 87.23% |
| Honey bee toxicity | - | 0.9565 | 95.65% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4538 | 45.38% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.48% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.12% | 93.10% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.39% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.90% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.61% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.49% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46850031 |
| NPASS | NPC185249 |
| LOTUS | LTS0191274 |
| wikiData | Q105154906 |