9'-(2-amino-3-(4''-O-methyl-alpha-rhamnopyranosyloxy)phenyl)nonanoic acid
| Internal ID | 57a92c48-2770-4bbf-bd76-f19ac270f91e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=CC(=C2N)CCCCCCCCC(=O)O)O)O)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC=CC(=C2N)CCCCCCCCC(=O)O)O)O)OC |
| InChI | InChI=1S/C22H35NO7/c1-14-21(28-2)19(26)20(27)22(29-14)30-16-12-9-11-15(18(16)23)10-7-5-3-4-6-8-13-17(24)25/h9,11-12,14,19-22,26-27H,3-8,10,13,23H2,1-2H3,(H,24,25) |
| InChI Key | QBDYOKIMEDJTMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO7 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5720 | 57.20% |
| Caco-2 | - | 0.6606 | 66.06% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6906 | 69.06% |
| P-glycoprotein inhibitior | - | 0.5625 | 56.25% |
| P-glycoprotein substrate | - | 0.5222 | 52.22% |
| CYP3A4 substrate | + | 0.6101 | 61.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.8193 | 81.93% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.6714 | 67.14% |
| CYP2C8 inhibition | + | 0.4657 | 46.57% |
| CYP inhibitory promiscuity | - | 0.8184 | 81.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.8049 | 80.49% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4930 | 49.30% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7447 | 74.47% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8328 | 83.28% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | - | 0.5195 | 51.95% |
| Androgen receptor binding | - | 0.5158 | 51.58% |
| Thyroid receptor binding | - | 0.5085 | 50.85% |
| Glucocorticoid receptor binding | - | 0.5370 | 53.70% |
| Aromatase binding | - | 0.4861 | 48.61% |
| PPAR gamma | - | 0.4947 | 49.47% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6697 | 66.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.23% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.54% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.91% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 85.83% | 98.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.77% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.75% | 90.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.21% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.34% | 96.25% |
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 | 139585424 |
| LOTUS | LTS0134349 |
| wikiData | Q77422087 |