2-(4-hydroxyphenyl)-4-methoxy-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-9-ol
| Internal ID | 52f5bf06-8518-4fb3-b16d-e08915262097 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 2-(4-hydroxyphenyl)-4-methoxy-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-9-ol |
| SMILES (Canonical) | CC1CC2=C(C=C(C=C2)O)OC(CC1OC)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | CC1CC2=C(C=C(C=C2)O)OC(CC1OC)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C19H22O4/c1-12-9-14-5-8-16(21)10-18(14)23-19(11-17(12)22-2)13-3-6-15(20)7-4-13/h3-8,10,12,17,19-21H,9,11H2,1-2H3 |
| InChI Key | SCCCRKWJAHLAGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6397 | 63.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6638 | 66.38% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7072 | 70.72% |
| P-glycoprotein inhibitior | - | 0.7947 | 79.47% |
| P-glycoprotein substrate | - | 0.7311 | 73.11% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | + | 0.4925 | 49.25% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.5295 | 52.95% |
| CYP2C19 inhibition | + | 0.5548 | 55.48% |
| CYP2D6 inhibition | - | 0.8052 | 80.52% |
| CYP1A2 inhibition | + | 0.8101 | 81.01% |
| CYP2C8 inhibition | + | 0.4753 | 47.53% |
| CYP inhibitory promiscuity | + | 0.6310 | 63.10% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8232 | 82.32% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6813 | 68.13% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6932 | 69.32% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7379 | 73.79% |
| Acute Oral Toxicity (c) | III | 0.5950 | 59.50% |
| Estrogen receptor binding | + | 0.6824 | 68.24% |
| Androgen receptor binding | + | 0.5222 | 52.22% |
| Thyroid receptor binding | + | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | + | 0.6220 | 62.20% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.8079 | 80.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.04% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.95% | 96.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.99% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.77% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.70% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.56% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.56% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.18% | 82.38% |
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 | 163192460 |
| LOTUS | LTS0015107 |
| wikiData | Q105250021 |