2-Hydroxy-6-[16-[2,3,4,6-tetrahydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxyheptadecyl]benzoic acid
| Internal ID | 5c93f991-479f-44c0-b00c-fa146ba06eb6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-hydroxy-6-[16-[2,3,4,6-tetrahydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxyheptadecyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O15/c1-22(49-35(48)32(44)30(42)28(40)25(20-37)50-36-33(45)31(43)29(41)26(21-38)51-36)16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-23-18-15-19-24(39)27(23)34(46)47/h15,18-19,22,25-26,28-33,36-45H,2-14,16-17,20-21H2,1H3,(H,46,47) |
| InChI Key | RVPYNDKFWKATKT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O15 |
| Molecular Weight | 732.90 g/mol |
| Exact Mass | 732.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-6-[16-[2,3,4,6-tetrahydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxyheptadecyl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dd56ed60-85c1-11ee-ad10-493d2dc15277.jpg "2D Structure of 2-Hydroxy-6-[16-[2,3,4,6-tetrahydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxyheptadecyl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6384 | 63.84% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8681 | 86.81% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6630 | 66.30% |
| P-glycoprotein inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein substrate | + | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.7885 | 78.85% |
| CYP2C19 inhibition | - | 0.7219 | 72.19% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.6517 | 65.17% |
| CYP2C8 inhibition | + | 0.4772 | 47.72% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7329 | 73.29% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7123 | 71.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6561 | 65.61% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7323 | 73.23% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5938 | 59.38% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | + | 0.5838 | 58.38% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.5942 | 59.42% |
| Aromatase binding | + | 0.6830 | 68.30% |
| PPAR gamma | + | 0.6274 | 62.74% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7776 | 77.76% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.52% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.80% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.36% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.96% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.32% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.15% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.31% | 96.37% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
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 | 85124829 |
| LOTUS | LTS0136979 |
| wikiData | Q104196983 |