(4S)-3,4-dihydroxy-2-octadecanoylcyclohex-2-en-1-one
| Internal ID | efed4696-5249-4df5-976f-59e2677e67a2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S)-3,4-dihydroxy-2-octadecanoylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h22,27-28H,2-19H2,1H3/t22-/m0/s1 |
| InChI Key | UTARKKNVJFEIHI-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O4 |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.7053 | 70.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | - | 0.6720 | 67.20% |
| P-glycoprotein substrate | - | 0.7724 | 77.24% |
| CYP3A4 substrate | - | 0.5053 | 50.53% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.7468 | 74.68% |
| CYP2C9 inhibition | - | 0.9355 | 93.55% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.6530 | 65.30% |
| CYP1A2 inhibition | - | 0.9179 | 91.79% |
| CYP2C8 inhibition | - | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | + | 0.7402 | 74.02% |
| Skin irritation | - | 0.5240 | 52.40% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.9337 | 93.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5330 | 53.30% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5327 | 53.27% |
| skin sensitisation | - | 0.7107 | 71.07% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6812 | 68.12% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | - | 0.5116 | 51.16% |
| Androgen receptor binding | - | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | - | 0.4774 | 47.74% |
| Aromatase binding | - | 0.7253 | 72.53% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.9824 | 98.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7523 | 75.23% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.30% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.71% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.25% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.90% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.33% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.87% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.02% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.62% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.40% | 91.81% |
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 | 10644362 |
| LOTUS | LTS0176628 |
| wikiData | Q105278657 |