3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione
| Internal ID | c03f870e-bbd1-456f-8ec8-cc78ae67f31a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| InChI Key | NSYPNSFIWGEWNN-ROKXECAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H50O3 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 10.60 |
| Atomic LogP (AlogP) | 10.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ad4d4b60-8616-11ee-8bb7-1fc6557f454c.jpg "2D Structure of 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.7837 | 78.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7857 | 78.57% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | - | 0.3238 | 32.38% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8493 | 84.93% |
| P-glycoprotein substrate | - | 0.8510 | 85.10% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8347 | 83.47% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.7253 | 72.53% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | - | 0.7908 | 79.08% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.5141 | 51.41% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.5113 | 51.13% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.7261 | 72.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8708 | 87.08% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6263 | 62.63% |
| skin sensitisation | + | 0.8061 | 80.61% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8369 | 83.69% |
| Acute Oral Toxicity (c) | III | 0.7359 | 73.59% |
| Estrogen receptor binding | + | 0.8702 | 87.02% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | + | 0.7345 | 73.45% |
| Glucocorticoid receptor binding | + | 0.7888 | 78.88% |
| Aromatase binding | - | 0.6111 | 61.11% |
| PPAR gamma | + | 0.7487 | 74.87% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.23% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.52% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.79% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.35% | 83.82% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.04% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.48% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.06% | 96.09% |
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 | 87443218 |
| LOTUS | LTS0160114 |
| wikiData | Q105185310 |