2-[(2E,6E,8S,9S,10E)-8,9-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol
| Internal ID | 1986f376-0372-41b3-9898-c1a9a5ce3624 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E,8S,9S,10E)-8,9-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)CCC=C(C)C(C(C=C(C)CCC=C(C)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/[C@@H]([C@H](/C=C(\C)/CCC=C(C)C)O)O)O |
| InChI | InChI=1S/C27H40O4/c1-18(2)9-7-11-20(4)15-25(29)27(31)21(5)12-8-10-19(3)13-14-23-17-24(28)16-22(6)26(23)30/h9,12-13,15-17,25,27-31H,7-8,10-11,14H2,1-6H3/b19-13+,20-15+,21-12+/t25-,27-/m0/s1 |
| InChI Key | FWIYTPUZGPTWRX-LRXIOKGPSA-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 | 6.90 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,6E,8S,9S,10E)-8,9-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5cae3a70-8649-11ee-ba2f-d1fde958741d.jpg "2D Structure of 2-[(2E,6E,8S,9S,10E)-8,9-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylbenzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.6572 | 65.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8352 | 83.52% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | - | 0.7924 | 79.24% |
| CYP3A4 substrate | + | 0.5292 | 52.92% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3566 | 35.66% |
| CYP3A4 inhibition | + | 0.5574 | 55.74% |
| CYP2C9 inhibition | + | 0.5611 | 56.11% |
| CYP2C19 inhibition | + | 0.5702 | 57.02% |
| CYP2D6 inhibition | - | 0.7218 | 72.18% |
| CYP1A2 inhibition | + | 0.6613 | 66.13% |
| CYP2C8 inhibition | - | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | - | 0.5619 | 56.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.6983 | 69.83% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.8391 | 83.91% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6291 | 62.91% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8495 | 84.95% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.6218 | 62.18% |
| Thyroid receptor binding | + | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | + | 0.6429 | 64.29% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8608 | 86.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.70% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.48% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.44% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.98% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.30% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.95% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.49% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.67% | 89.62% |
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 | 163190218 |
| LOTUS | LTS0185601 |
| wikiData | Q105003308 |