(6S,10E,12R,14E)-16-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-2,6,10,14-tetramethylhexadeca-2,10,14-trien-5-one
| Internal ID | 73797825-60cb-4539-8db7-af73e336d4ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6S,10E,12R,14E)-16-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-2,6,10,14-tetramethylhexadeca-2,10,14-trien-5-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCCC(C)C(=O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/C[C@H](/C=C(\C)/CCC[C@H](C)C(=O)CC=C(C)C)O)O |
| InChI | InChI=1S/C27H40O4/c1-18(2)10-13-26(30)21(5)9-7-8-19(3)14-24(28)15-20(4)11-12-23-17-25(29)16-22(6)27(23)31/h10-11,14,16-17,21,24,28-29,31H,7-9,12-13,15H2,1-6H3/b19-14+,20-11+/t21-,24-/m0/s1 |
| InChI Key | ZSLBSXYDEMZYBC-HVUCUFEKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5512 | 55.12% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8866 | 88.66% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein substrate | - | 0.6447 | 64.47% |
| CYP3A4 substrate | + | 0.5913 | 59.13% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.7135 | 71.35% |
| CYP3A4 inhibition | + | 0.7067 | 70.67% |
| CYP2C9 inhibition | - | 0.6547 | 65.47% |
| CYP2C19 inhibition | + | 0.5061 | 50.61% |
| CYP2D6 inhibition | - | 0.7915 | 79.15% |
| CYP1A2 inhibition | + | 0.6782 | 67.82% |
| CYP2C8 inhibition | - | 0.6239 | 62.39% |
| CYP inhibitory promiscuity | - | 0.6014 | 60.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7539 | 75.39% |
| Carcinogenicity (trinary) | Non-required | 0.7305 | 73.05% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | - | 0.6515 | 65.15% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6755 | 67.55% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5890 | 58.90% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7066 | 70.66% |
| Acute Oral Toxicity (c) | III | 0.6011 | 60.11% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.7563 | 75.63% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | + | 0.5187 | 51.87% |
| PPAR gamma | + | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.59% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.07% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.50% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.46% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.91% | 99.15% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.68% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.06% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.34% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.90% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.59% | 93.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.28% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163193852 |
| LOTUS | LTS0095544 |
| wikiData | Q105382577 |