Nona-4,6,8-triyne-1,2,3-triol
| Internal ID | 73edbbb5-37e3-4951-a430-987f00dc841f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | nona-4,6,8-triyne-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O3/c1-2-3-4-5-6-8(11)9(12)7-10/h1,8-12H,7H2 |
| InChI Key | GEKLVYHRWIIUSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8O3 |
| Molecular Weight | 164.16 g/mol |
| Exact Mass | 164.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7627 | 76.27% |
| Caco-2 | - | 0.9380 | 93.80% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6098 | 60.98% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9358 | 93.58% |
| CYP3A4 substrate | - | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.9160 | 91.60% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.7467 | 74.67% |
| CYP2C8 inhibition | - | 0.9498 | 94.98% |
| CYP inhibitory promiscuity | - | 0.9303 | 93.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7067 | 70.67% |
| Eye corrosion | - | 0.9019 | 90.19% |
| Eye irritation | - | 0.7418 | 74.18% |
| Skin irritation | + | 0.5165 | 51.65% |
| Skin corrosion | - | 0.7408 | 74.08% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6125 | 61.25% |
| Micronuclear | - | 0.9268 | 92.68% |
| Hepatotoxicity | - | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | IV | 0.5956 | 59.56% |
| Estrogen receptor binding | - | 0.7613 | 76.13% |
| Androgen receptor binding | - | 0.8035 | 80.35% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7066 | 70.66% |
| Aromatase binding | - | 0.6606 | 66.06% |
| PPAR gamma | - | 0.7312 | 73.12% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | - | 0.9705 | 97.05% |
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 | 88.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.89% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.80% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.10% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85612929 |
| LOTUS | LTS0075702 |
| wikiData | Q105007207 |