Citreobenzofuran A
| Internal ID | 128d16c4-2fb4-4f1f-a339-e32151eab7aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (5R,6R)-3-(methoxymethyl)-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6-ol |
| SMILES (Canonical) | CC1C(CCC2=CC3=C(C(=C12)C)C(=CO3)COC)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](CCC2=CC3=C(C(=C12)C)C(=CO3)COC)O |
| InChI | InChI=1S/C16H20O3/c1-9-13(17)5-4-11-6-14-16(10(2)15(9)11)12(7-18-3)8-19-14/h6,8-9,13,17H,4-5,7H2,1-3H3/t9-,13+/m0/s1 |
| InChI Key | OIKFQUJLHKTSQT-TVQRCGJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7329 | 73.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5926 | 59.26% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5968 | 59.68% |
| P-glycoprotein inhibitior | - | 0.8565 | 85.65% |
| P-glycoprotein substrate | - | 0.7372 | 73.72% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 0.5748 | 57.48% |
| CYP2D6 substrate | + | 0.3958 | 39.58% |
| CYP3A4 inhibition | - | 0.8248 | 82.48% |
| CYP2C9 inhibition | - | 0.6929 | 69.29% |
| CYP2C19 inhibition | - | 0.6513 | 65.13% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | + | 0.5758 | 57.58% |
| CYP2C8 inhibition | - | 0.5849 | 58.49% |
| CYP inhibitory promiscuity | - | 0.8191 | 81.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.8155 | 81.55% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5191 | 51.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4197 | 41.97% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9393 | 93.93% |
| Acute Oral Toxicity (c) | III | 0.5227 | 52.27% |
| Estrogen receptor binding | - | 0.5306 | 53.06% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.6468 | 64.68% |
| Aromatase binding | - | 0.6772 | 67.72% |
| PPAR gamma | + | 0.6653 | 66.53% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8176 | 81.76% |
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 | 97.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.68% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.60% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.36% | 94.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.08% | 86.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.02% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.80% | 95.58% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.64% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.41% | 89.05% |
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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| There are no matching plants. |
| PubChem | 15747873 |
| LOTUS | LTS0241660 |
| wikiData | Q75062184 |