CID 139585054
| Internal ID | 96d0b9ad-75be-4dd3-832c-2747b70ce899 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H41NO9/c1-15(2)7-5-8-16(3)9-6-10-29(4)22(33)12-18-20(32)11-17-19(26(18)39-29)13-30(27(17)36)23-25(35)24(34)21(14-31)38-28(23)37/h7,9,11,21-25,28,31-35,37H,5-6,8,10,12-14H2,1-4H3/t21-,22+,23-,24-,25-,28?,29+/m1/s1 |
| InChI Key | WAWWYDSNPAJUCG-PZQDVNKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H41NO9 |
| Molecular Weight | 547.60 g/mol |
| Exact Mass | 547.27813189 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7897 | 78.97% |
| Caco-2 | - | 0.8293 | 82.93% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7893 | 78.93% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7758 | 77.58% |
| P-glycoprotein inhibitior | + | 0.5968 | 59.68% |
| P-glycoprotein substrate | + | 0.5212 | 52.12% |
| CYP3A4 substrate | + | 0.6775 | 67.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.8666 | 86.66% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.8612 | 86.12% |
| CYP2C8 inhibition | + | 0.5172 | 51.72% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5023 | 50.23% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6524 | 65.24% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.6223 | 62.23% |
| Estrogen receptor binding | + | 0.6823 | 68.23% |
| Androgen receptor binding | + | 0.5918 | 59.18% |
| Thyroid receptor binding | - | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.6994 | 69.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 99.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.47% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.40% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.50% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.88% | 92.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.97% | 95.83% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.99% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.19% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.39% | 96.77% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.14% | 82.38% |
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 | 139585054 |
| LOTUS | LTS0066908 |
| wikiData | Q77381717 |