(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenoic acid
| Internal ID | 716ad284-b50c-4cef-90c3-3c98198a6cc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenoic acid |
| SMILES (Canonical) | CC(=CC(=O)CC(=CCCC(=CCCC(=CC(=O)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)C/C(=C/CC/C(=C/CC/C(=C/C(=O)O)/C)/C)/C)C |
| InChI | InChI=1S/C20H30O3/c1-15(2)12-19(21)13-17(4)10-6-8-16(3)9-7-11-18(5)14-20(22)23/h9-10,12,14H,6-8,11,13H2,1-5H3,(H,22,23)/b16-9+,17-10+,18-14+ |
| InChI Key | MHSOJVKVACYHHZ-OGJIFNPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.7508 | 75.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6701 | 67.01% |
| P-glycoprotein inhibitior | - | 0.6354 | 63.54% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 0.7314 | 73.14% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | - | 0.9451 | 94.51% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.6515 | 65.15% |
| Eye irritation | - | 0.5343 | 53.43% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7212 | 72.12% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6705 | 67.05% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6159 | 61.59% |
| Acute Oral Toxicity (c) | III | 0.7569 | 75.69% |
| Estrogen receptor binding | - | 0.6065 | 60.65% |
| Androgen receptor binding | - | 0.6967 | 69.67% |
| Thyroid receptor binding | + | 0.5640 | 56.40% |
| Glucocorticoid receptor binding | - | 0.6342 | 63.42% |
| Aromatase binding | - | 0.5228 | 52.28% |
| PPAR gamma | + | 0.7622 | 76.22% |
| Honey bee toxicity | - | 0.9027 | 90.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 88.13% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.45% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.50% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.79% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.10% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.06% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.63% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57407820 |
| LOTUS | LTS0138628 |
| wikiData | Q105164080 |