10'-Oxorelgro
| Internal ID | 69a89648-9dc5-4652-9cb5-db58103c7046 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-10,12-dihydroxy-3-(4-oxopentyl)-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one |
| SMILES (Canonical) | CC(=O)CCCC1CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| SMILES (Isomeric) | CC(=O)CCC[C@H]1CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| InChI | InChI=1S/C18H24O5/c1-12(19)6-5-9-15-8-4-2-3-7-13-10-14(20)11-16(21)17(13)18(22)23-15/h10-11,15,20-21H,2-9H2,1H3/t15-/m1/s1 |
| InChI Key | UEUKKKFUUWSQNA-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9030 | 90.30% |
| Caco-2 | - | 0.5128 | 51.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6816 | 68.16% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6726 | 67.26% |
| P-glycoprotein inhibitior | - | 0.8457 | 84.57% |
| P-glycoprotein substrate | - | 0.8039 | 80.39% |
| CYP3A4 substrate | + | 0.5820 | 58.20% |
| CYP2C9 substrate | + | 0.8221 | 82.21% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | + | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.8416 | 84.16% |
| CYP2C19 inhibition | - | 0.7709 | 77.09% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | + | 0.5508 | 55.08% |
| CYP2C8 inhibition | + | 0.5474 | 54.74% |
| CYP inhibitory promiscuity | - | 0.9012 | 90.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.7512 | 75.12% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.5311 | 53.11% |
| Skin irritation | - | 0.6180 | 61.80% |
| Skin corrosion | - | 0.8880 | 88.80% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3605 | 36.05% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7419 | 74.19% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.4901 | 49.01% |
| Estrogen receptor binding | + | 0.8625 | 86.25% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.6304 | 63.04% |
| Glucocorticoid receptor binding | + | 0.5463 | 54.63% |
| Aromatase binding | - | 0.7182 | 71.82% |
| PPAR gamma | + | 0.8444 | 84.44% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 98.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.49% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.07% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.88% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.81% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.14% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.87% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
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 | 132546320 |
| LOTUS | LTS0111678 |
| wikiData | Q105271153 |