12-(2,5-Dihydroxy-3-methylphenyl)-6,10-dimethyl-2-(4-methyl-3-oxopent-4-enyl)dodeca-2,6,10-trienoic acid
| Internal ID | 723811f6-8b89-4341-86d5-74a2ef1202ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 12-(2,5-dihydroxy-3-methylphenyl)-6,10-dimethyl-2-(4-methyl-3-oxopent-4-enyl)dodeca-2,6,10-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O5/c1-18(2)25(29)15-14-22(27(31)32)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)30/h8,11-12,16-17,28,30H,1,6-7,9-10,13-15H2,2-5H3,(H,31,32) |
| InChI Key | YKFFEGLEYDXVEF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.6629 | 66.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8932 | 89.32% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.8398 | 83.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | + | 0.6375 | 63.75% |
| P-glycoprotein substrate | - | 0.8291 | 82.91% |
| CYP3A4 substrate | + | 0.5397 | 53.97% |
| CYP2C9 substrate | - | 0.7204 | 72.04% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | + | 0.5887 | 58.87% |
| CYP2C9 inhibition | - | 0.7463 | 74.63% |
| CYP2C19 inhibition | - | 0.5543 | 55.43% |
| CYP2D6 inhibition | - | 0.8045 | 80.45% |
| CYP1A2 inhibition | + | 0.5714 | 57.14% |
| CYP2C8 inhibition | + | 0.5362 | 53.62% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7577 | 75.77% |
| Carcinogenicity (trinary) | Non-required | 0.7316 | 73.16% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8348 | 83.48% |
| Skin irritation | - | 0.7099 | 70.99% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3709 | 37.09% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.5917 | 59.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.5488 | 54.88% |
| Estrogen receptor binding | + | 0.7111 | 71.11% |
| Androgen receptor binding | + | 0.6480 | 64.80% |
| Thyroid receptor binding | + | 0.6442 | 64.42% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.8895 | 88.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.44% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.93% | 92.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.90% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.13% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.97% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.68% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.21% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76019094 |
| LOTUS | LTS0108623 |
| wikiData | Q105349638 |