(12R,14S)-12,14-dihydroxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
| Internal ID | b3611195-f143-4132-bbfe-af1dcafdfafd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (12R,14S)-12,14-dihydroxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one |
| SMILES (Canonical) | CCCCC(CC(CCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O)O |
| SMILES (Isomeric) | CCCC[C@@H](C[C@@H](CCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O)O |
| InChI | InChI=1S/C24H40O6/c1-2-3-12-18(25)15-19(26)13-10-8-6-4-5-7-9-11-14-21(28)24-22(29)16-20(27)17-23(24)30/h16-19,25-27,29-30H,2-15H2,1H3/t18-,19+/m0/s1 |
| InChI Key | FBFXIJVFPQRQJE-RBUKOAKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O6 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.7191 | 71.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8868 | 88.68% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5359 | 53.59% |
| P-glycoprotein inhibitior | - | 0.6002 | 60.02% |
| P-glycoprotein substrate | - | 0.6496 | 64.96% |
| CYP3A4 substrate | - | 0.5692 | 56.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | + | 0.6800 | 68.00% |
| CYP2C9 inhibition | - | 0.7282 | 72.82% |
| CYP2C19 inhibition | - | 0.6108 | 61.08% |
| CYP2D6 inhibition | - | 0.8033 | 80.33% |
| CYP1A2 inhibition | + | 0.5496 | 54.96% |
| CYP2C8 inhibition | - | 0.7905 | 79.05% |
| CYP inhibitory promiscuity | - | 0.7619 | 76.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7564 | 75.64% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.7021 | 70.21% |
| Skin irritation | + | 0.5909 | 59.09% |
| Skin corrosion | - | 0.7688 | 76.88% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5394 | 53.94% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5189 | 51.89% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4791 | 47.91% |
| Acute Oral Toxicity (c) | III | 0.7404 | 74.04% |
| Estrogen receptor binding | + | 0.6506 | 65.06% |
| Androgen receptor binding | + | 0.7025 | 70.25% |
| Thyroid receptor binding | - | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | - | 0.4927 | 49.27% |
| Aromatase binding | - | 0.5854 | 58.54% |
| PPAR gamma | + | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.9786 | 97.86% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.36% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.67% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.52% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.30% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.49% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.55% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.97% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.58% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.27% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.12% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.11% | 100.00% |
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 | 163003096 |
| LOTUS | LTS0016883 |
| wikiData | Q104992611 |