(2S,3S,4E,6E)-nona-4,6,8-triene-2,3-diol
| Internal ID | 9fb617b0-61d2-4017-aeef-71e7c2bfb3d0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,3S,4E,6E)-nona-4,6,8-triene-2,3-diol |
| SMILES (Canonical) | CC(C(C=CC=CC=C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H](/C=C/C=C/C=C)O)O |
| InChI | InChI=1S/C9H14O2/c1-3-4-5-6-7-9(11)8(2)10/h3-11H,1H2,2H3/b5-4+,7-6+/t8-,9-/m0/s1 |
| InChI Key | UFYPYMBVDNCACU-YLGSCRSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O2 |
| Molecular Weight | 154.21 g/mol |
| Exact Mass | 154.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.8024 | 80.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4829 | 48.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9769 | 97.69% |
| CYP3A4 substrate | - | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.8826 | 88.26% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.8696 | 86.96% |
| CYP2C8 inhibition | - | 0.9849 | 98.49% |
| CYP inhibitory promiscuity | - | 0.8867 | 88.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.6083 | 60.83% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.9153 | 91.53% |
| Eye irritation | - | 0.5973 | 59.73% |
| Skin irritation | + | 0.8150 | 81.50% |
| Skin corrosion | + | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.6315 | 63.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7536 | 75.36% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6512 | 65.12% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.8241 | 82.41% |
| Estrogen receptor binding | - | 0.8908 | 89.08% |
| Androgen receptor binding | - | 0.8713 | 87.13% |
| Thyroid receptor binding | - | 0.7987 | 79.87% |
| Glucocorticoid receptor binding | - | 0.7462 | 74.62% |
| Aromatase binding | - | 0.9159 | 91.59% |
| PPAR gamma | - | 0.8143 | 81.43% |
| Honey bee toxicity | - | 0.5317 | 53.17% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6059 | 60.59% |
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 | 84.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.53% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.17% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972311 |
| LOTUS | LTS0254375 |
| wikiData | Q105272209 |