Rhizopycnis acid B
| Internal ID | 77201543-81e3-4b0c-b0c9-f23d9aea97aa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-[(3S)-3-carboxybutyl]-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-8(12(14)15)3-4-9-7-10(13(16)17)5-6-11(9)18-2/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1 |
| InChI Key | YANJIBCHXINHEA-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9545 | 95.45% |
| Caco-2 | + | 0.8143 | 81.43% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.9204 | 92.04% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8387 | 83.87% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.7631 | 76.31% |
| CYP3A4 substrate | - | 0.6162 | 61.62% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.6324 | 63.24% |
| CYP2C19 inhibition | - | 0.7790 | 77.90% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.5323 | 53.23% |
| CYP2C8 inhibition | - | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6970 | 69.70% |
| Carcinogenicity (trinary) | Non-required | 0.6970 | 69.70% |
| Eye corrosion | - | 0.9553 | 95.53% |
| Eye irritation | - | 0.7558 | 75.58% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.8334 | 83.34% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7705 | 77.05% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7418 | 74.18% |
| Acute Oral Toxicity (c) | III | 0.6835 | 68.35% |
| Estrogen receptor binding | - | 0.6082 | 60.82% |
| Androgen receptor binding | - | 0.6148 | 61.48% |
| Thyroid receptor binding | - | 0.8377 | 83.77% |
| Glucocorticoid receptor binding | - | 0.5704 | 57.04% |
| Aromatase binding | - | 0.7123 | 71.23% |
| PPAR gamma | - | 0.5629 | 56.29% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.99% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.74% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.33% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.84% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.35% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.78% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 86.07% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.92% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.06% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684112 |
| LOTUS | LTS0244213 |
| wikiData | Q105345457 |