Separacene D
| Internal ID | cbf14692-e288-47ae-a829-2b3b48fc5983 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (3R,4R,5E,7E,9E,11R,12R,13E)-pentadeca-1,5,7,9,13-pentaene-3,4,11,12-tetrol |
| SMILES (Canonical) | CC=CC(C(C=CC=CC=CC(C(C=C)O)O)O)O |
| SMILES (Isomeric) | C/C=C/[C@H]([C@@H](/C=C/C=C/C=C/[C@H]([C@@H](C=C)O)O)O)O |
| InChI | InChI=1S/C15H22O4/c1-3-9-13(17)15(19)11-8-6-5-7-10-14(18)12(16)4-2/h3-19H,2H2,1H3/b6-5+,9-3+,10-7+,11-8+/t12-,13-,14-,15-/m1/s1 |
| InChI Key | YKJFYXONBBLCKJ-ZPEKGDIFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8979 | 89.79% |
| Caco-2 | + | 0.6187 | 61.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5995 | 59.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8033 | 80.33% |
| P-glycoprotein inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein substrate | - | 0.9668 | 96.68% |
| CYP3A4 substrate | - | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8457 | 84.57% |
| CYP2C9 inhibition | - | 0.8302 | 83.02% |
| CYP2C19 inhibition | - | 0.9118 | 91.18% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.8753 | 87.53% |
| CYP2C8 inhibition | - | 0.9678 | 96.78% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5160 | 51.60% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | + | 0.6303 | 63.03% |
| Eye irritation | - | 0.7832 | 78.32% |
| Skin irritation | + | 0.6446 | 64.46% |
| Skin corrosion | + | 0.7259 | 72.59% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.4905 | 49.05% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6763 | 67.63% |
| Acute Oral Toxicity (c) | III | 0.7199 | 71.99% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | - | 0.8034 | 80.34% |
| Thyroid receptor binding | - | 0.6099 | 60.99% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5226 | 52.26% |
| PPAR gamma | - | 0.5390 | 53.90% |
| Honey bee toxicity | - | 0.7146 | 71.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.4083 | 40.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.02% | 98.95% |
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 | 139587843 |
| LOTUS | LTS0230945 |
| wikiData | Q77625177 |