F-16438 G
| Internal ID | c4c6437f-7777-43d5-8e37-6f0494dd7289 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[16-[(2S,3S,4S)-2-acetyloxy-5-[(2S,3R,5S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-carboxyacetyl)oxy-3,4-dihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid |
| SMILES (Canonical) | CC(CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)OC(=O)C(C(C(C(COC(=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)OC(=O)[C@H]([C@H]([C@@H](C(COC(=O)CC(=O)O)O[C@H]2[C@@H](C([C@@H](C(O2)CO)O)O)OC(=O)C)O)O)OC(=O)C |
| InChI | InChI=1S/C43H66O20/c1-25(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-28-20-17-21-29(47)34(28)41(55)56)59-42(57)39(60-26(2)45)37(53)36(52)31(24-58-33(50)22-32(48)49)63-43-40(61-27(3)46)38(54)35(51)30(23-44)62-43/h17,20-21,25,30-31,35-40,43-44,47,51-54H,4-16,18-19,22-24H2,1-3H3,(H,48,49)(H,55,56)/t25?,30?,31?,35-,36-,37+,38?,39+,40-,43+/m1/s1 |
| InChI Key | NYJVZLKKFYLUDB-UVAYIJNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H66O20 |
| Molecular Weight | 903.00 g/mol |
| Exact Mass | 902.41474449 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5448 | 54.48% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8223 | 82.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.8497 | 84.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7611 | 76.11% |
| P-glycoprotein inhibitior | + | 0.7392 | 73.92% |
| P-glycoprotein substrate | + | 0.7081 | 70.81% |
| CYP3A4 substrate | + | 0.7038 | 70.38% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | + | 0.5073 | 50.73% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8432 | 84.32% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.6553 | 65.53% |
| CYP2C8 inhibition | + | 0.5651 | 56.51% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7584 | 75.84% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.6523 | 65.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7078 | 70.78% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5532 | 55.32% |
| Acute Oral Toxicity (c) | III | 0.6165 | 61.65% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.5718 | 57.18% |
| Thyroid receptor binding | - | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | + | 0.6648 | 66.48% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.6919 | 69.19% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9611 | 96.11% |
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 | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.68% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.47% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.14% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.74% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.15% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.84% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.20% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.14% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.35% | 94.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.46% | 91.24% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.14% | 83.00% |
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 | 139588190 |
| LOTUS | LTS0226920 |
| wikiData | Q105187539 |