[4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 771b13db-bc51-4eab-b803-0d15eb66ad2e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3 |
| InChI Key | OUGNWRCWQLUXHX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H32O11 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 105317-67-7 |
| Aloe resin D |
| BCP32579 |
| FT-0775308 |
![2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7319870-8550-11ee-8a53-e125b60cb6c2.jpg "2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6360 | 63.60% |
| Caco-2 | - | 0.8295 | 82.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4375 | 43.75% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8999 | 89.99% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.5232 | 52.32% |
| CYP3A4 substrate | + | 0.6618 | 66.18% |
| CYP2C9 substrate | + | 0.5961 | 59.61% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8473 | 84.73% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | - | 0.9513 | 95.13% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | + | 0.7129 | 71.29% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.8307 | 83.07% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5318 | 53.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8477 | 84.77% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9374 | 93.74% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.7947 | 79.47% |
| Thyroid receptor binding | + | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | - | 0.5634 | 56.34% |
| PPAR gamma | + | 0.7673 | 76.73% |
| Honey bee toxicity | - | 0.7267 | 72.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.32% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.94% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.67% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.58% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.96% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.86% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 87.84% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.50% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.47% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.37% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.35% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.25% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.26% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.45% | 90.00% |
| PubChem | 73806251 |
| LOTUS | LTS0178320 |
| wikiData | Q105200124 |