4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one
| Internal ID | b9a3cca8-c795-465e-8641-43dd44d29e15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | CC1=C(C(C(=O)C=C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C=CC(=O)C2(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C(=O)C=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C=CC(=O)C2(C)C)C)\C)\C)/C)/C |
| InChI | InChI=1S/C40H48O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+ |
| InChI Key | GPFSXFWYJSGKTI-RIRRTMASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H48O2 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 10.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/069419c0-80aa-11ee-a201-5759e564533b.jpg "2D Structure of 4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7618 | 76.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8505 | 85.05% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.7861 | 78.61% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8305 | 83.05% |
| P-glycoprotein substrate | - | 0.8410 | 84.10% |
| CYP3A4 substrate | + | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7997 | 79.97% |
| CYP2C9 inhibition | - | 0.6338 | 63.38% |
| CYP2C19 inhibition | + | 0.6136 | 61.36% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | - | 0.8255 | 82.55% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | + | 0.6115 | 61.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6966 | 69.66% |
| Carcinogenicity (trinary) | Non-required | 0.5353 | 53.53% |
| Eye corrosion | - | 0.8740 | 87.40% |
| Eye irritation | - | 0.8260 | 82.60% |
| Skin irritation | - | 0.6471 | 64.71% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6245 | 62.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9033 | 90.33% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | + | 0.9327 | 93.27% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8448 | 84.48% |
| Nephrotoxicity | + | 0.8137 | 81.37% |
| Acute Oral Toxicity (c) | III | 0.4453 | 44.53% |
| Estrogen receptor binding | + | 0.8388 | 83.88% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.7512 | 75.12% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | - | 0.5472 | 54.72% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 | 93.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.94% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.00% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.26% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.93% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.34% | 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 | 14523230 |
| LOTUS | LTS0248194 |
| wikiData | Q105014804 |