(2E,6Z,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
| Internal ID | 3a7dc536-37b3-4189-b1e8-2c357f8694dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,6Z,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(=O)C=C(C)CCC=C(C)CCC=C(C)CO)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)/C=C(/C)\CC/C=C(\C)/CC/C=C(/C)\CO)O |
| InChI | InChI=1S/C27H38O4/c1-19(9-7-11-22(4)18-28)8-6-10-20(2)14-25(29)15-21(3)12-13-24-17-26(30)16-23(5)27(24)31/h8,11-12,14,16-17,28,30-31H,6-7,9-10,13,15,18H2,1-5H3/b19-8+,20-14-,21-12+,22-11- |
| InChI Key | AUMNDJSQPDHCKI-MYPIHGADSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9230 | 92.30% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5102 | 51.02% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.6180 | 61.80% |
| P-glycoprotein substrate | - | 0.7254 | 72.54% |
| CYP3A4 substrate | + | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8399 | 83.99% |
| CYP3A4 inhibition | + | 0.8304 | 83.04% |
| CYP2C9 inhibition | - | 0.7092 | 70.92% |
| CYP2C19 inhibition | - | 0.5468 | 54.68% |
| CYP2D6 inhibition | - | 0.7251 | 72.51% |
| CYP1A2 inhibition | + | 0.8461 | 84.61% |
| CYP2C8 inhibition | - | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.6349 | 63.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7850 | 78.50% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3670 | 36.70% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5841 | 58.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | + | 0.6968 | 69.68% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | + | 0.5923 | 59.23% |
| Glucocorticoid receptor binding | + | 0.6691 | 66.91% |
| Aromatase binding | + | 0.5828 | 58.28% |
| PPAR gamma | + | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.28% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.74% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.88% | 85.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.61% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.79% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.09% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.84% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.33% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11059014 |
| LOTUS | LTS0057143 |
| wikiData | Q104919028 |