6-Hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid
| Internal ID | cdddb145-c2f1-4fba-91a9-26453f56a4c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4/c1-3-10(2,14)6-4-5-8(7-11)9(12)13/h3,5,11,14H,1,4,6-7H2,2H3,(H,12,13) |
| InChI Key | AFIOEQLZPSGSDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8841 | 88.41% |
| Caco-2 | + | 0.5765 | 57.65% |
| Blood Brain Barrier | - | 0.5473 | 54.73% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7563 | 75.63% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6536 | 65.36% |
| BSEP inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein inhibitior | - | 0.9780 | 97.80% |
| P-glycoprotein substrate | - | 0.9577 | 95.77% |
| CYP3A4 substrate | - | 0.5617 | 56.17% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.9139 | 91.39% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.7879 | 78.79% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | - | 0.9168 | 91.68% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9540 | 95.40% |
| Eye irritation | + | 0.9233 | 92.33% |
| Skin irritation | - | 0.6952 | 69.52% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7750 | 77.50% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6424 | 64.24% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8594 | 85.94% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5707 | 57.07% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | - | 0.9102 | 91.02% |
| Androgen receptor binding | - | 0.7459 | 74.59% |
| Thyroid receptor binding | - | 0.7241 | 72.41% |
| Glucocorticoid receptor binding | - | 0.5937 | 59.37% |
| Aromatase binding | - | 0.8236 | 82.36% |
| PPAR gamma | - | 0.5464 | 54.64% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9336 | 93.36% |
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 |
|---|---|---|---|---|
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.54% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.31% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.06% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53639916 |
| LOTUS | LTS0275509 |
| wikiData | Q104911250 |