2-[(2E,5R,6E,10E,14Z)-5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol
| Internal ID | 49be8a4c-bf08-4146-9a58-740760d2cf2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,5R,6E,10E,14Z)-5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)CCC=C(C)CO)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/C[C@H](/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO)O)O |
| InChI | InChI=1S/C27H40O4/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/h8,11-12,14,16-17,25,28-31H,6-7,9-10,13,15,18H2,1-5H3/b19-8+,20-14+,21-12+,22-11-/t25-/m0/s1 |
| InChI Key | JOVUEIUZJMDZAL-GGVDCLNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5R,6E,10E,14Z)-5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/253734e0-8642-11ee-8a5d-cbd86f8b3adf.jpg "2D Structure of 2-[(2E,5R,6E,10E,14Z)-5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.7081 | 70.81% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8553 | 85.53% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5644 | 56.44% |
| BSEP inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | + | 0.6052 | 60.52% |
| P-glycoprotein substrate | - | 0.7423 | 74.23% |
| CYP3A4 substrate | + | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3461 | 34.61% |
| CYP3A4 inhibition | + | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.7174 | 71.74% |
| CYP2D6 inhibition | - | 0.8123 | 81.23% |
| CYP1A2 inhibition | + | 0.6739 | 67.39% |
| CYP2C8 inhibition | - | 0.6002 | 60.02% |
| CYP inhibitory promiscuity | - | 0.6883 | 68.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.7490 | 74.90% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.7250 | 72.50% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6542 | 65.42% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.4778 | 47.78% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7158 | 71.58% |
| Acute Oral Toxicity (c) | III | 0.6860 | 68.60% |
| Estrogen receptor binding | + | 0.7481 | 74.81% |
| Androgen receptor binding | + | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.7146 | 71.46% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.61% | 97.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.92% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.10% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.21% | 93.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.74% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.87% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.16% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
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 | 163186463 |
| LOTUS | LTS0010067 |
| wikiData | Q105132551 |