3,5,5-trimethyl-4-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione
| Internal ID | 4111b3c3-0d28-428f-a7b5-800851321d7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3,5,5-trimethyl-4-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione |
| SMILES (Canonical) | CC1=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)C)C |
| InChI | InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14?,23-21+,24-22?,27-15+,28-16?,29-19+,30-20? |
| InChI Key | RASZIXQTZOARSV-BDPUVYQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H48O4 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 9.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3,5,5-trimethyl-4-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-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/2023/11/4a531010-85f1-11ee-bb95-0bfa20d9dd87.jpg "2D Structure of 3,5,5-trimethyl-4-[(9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-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 | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.8033 | 80.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8065 | 80.65% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.7567 | 75.67% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8438 | 84.38% |
| P-glycoprotein substrate | - | 0.8977 | 89.77% |
| CYP3A4 substrate | + | 0.5736 | 57.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.6696 | 66.96% |
| CYP2C9 inhibition | - | 0.8045 | 80.45% |
| CYP2C19 inhibition | - | 0.7332 | 73.32% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.8844 | 88.44% |
| CYP2C8 inhibition | - | 0.9102 | 91.02% |
| CYP inhibitory promiscuity | - | 0.7222 | 72.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7766 | 77.66% |
| Carcinogenicity (trinary) | Non-required | 0.5116 | 51.16% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.5632 | 56.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8729 | 87.29% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6130 | 61.30% |
| skin sensitisation | + | 0.8138 | 81.38% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.7130 | 71.30% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | - | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7573 | 75.73% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 | 93.46% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.11% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.22% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.96% | 91.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.81% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.64% | 83.82% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.59% | 91.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.30% | 89.34% |
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 | 152743340 |
| LOTUS | LTS0220928 |
| wikiData | Q105232855 |