4-Hydroxybenzaldehyde rhamnoside
| Internal ID | 6778c7e8-4741-44fa-932b-04cdea572c8f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzaldehyde |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C=O)O)O)O |
| InChI | InChI=1S/C13H16O6/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(6-14)3-5-9/h2-7,10-13,15-17H,1H3/t7-,10-,11+,12+,13-/m0/s1 |
| InChI Key | KTBXFUXBVKOEDM-HPMQQCADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 88086-86-6 |
| AKOS040761142 |
| 4-(alpha-l-rhamnopyranosyloxy)benzaldehyde |
| 4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6456 | 64.56% |
| Caco-2 | + | 0.5699 | 56.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8793 | 87.93% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.9644 | 96.44% |
| CYP3A4 substrate | - | 0.5673 | 56.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.9398 | 93.98% |
| CYP2C19 inhibition | - | 0.9530 | 95.30% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | - | 0.8636 | 86.36% |
| CYP inhibitory promiscuity | - | 0.6196 | 61.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9618 | 96.18% |
| Eye irritation | - | 0.7430 | 74.30% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.8908 | 89.08% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7487 | 74.87% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6789 | 67.89% |
| Acute Oral Toxicity (c) | III | 0.8159 | 81.59% |
| Estrogen receptor binding | - | 0.7651 | 76.51% |
| Androgen receptor binding | - | 0.8088 | 80.88% |
| Thyroid receptor binding | - | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | - | 0.7506 | 75.06% |
| Aromatase binding | - | 0.7322 | 73.22% |
| PPAR gamma | - | 0.6083 | 60.83% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.78% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.46% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.42% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.71% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.94% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
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compound!
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