(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | 7c8d9249-8c8e-41c8-bc9f-27ed35b028a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(C)C)/C)/C |
| InChI | InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m0/s1 |
| InChI Key | JQSLJBXSPJMQQS-ADQTWBQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O2 |
| Molecular Weight | 564.80 g/mol |
| Exact Mass | 564.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 10.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/00bb2930-7f3c-11ee-b95d-05c5034dae36.jpg "2D Structure of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7707 | 77.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7131 | 71.31% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9961 | 99.61% |
| P-glycoprotein inhibitior | + | 0.8058 | 80.58% |
| P-glycoprotein substrate | - | 0.8241 | 82.41% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.9297 | 92.97% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | - | 0.8983 | 89.83% |
| CYP inhibitory promiscuity | - | 0.9066 | 90.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7444 | 74.44% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9395 | 93.95% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | + | 0.6102 | 61.02% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.6108 | 61.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8850 | 88.50% |
| Micronuclear | - | 0.8668 | 86.68% |
| Hepatotoxicity | - | 0.7809 | 78.09% |
| skin sensitisation | + | 0.9263 | 92.63% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7874 | 78.74% |
| Acute Oral Toxicity (c) | III | 0.8535 | 85.35% |
| Estrogen receptor binding | + | 0.8306 | 83.06% |
| Androgen receptor binding | + | 0.6538 | 65.38% |
| Thyroid receptor binding | + | 0.7362 | 73.62% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | - | 0.5395 | 53.95% |
| PPAR gamma | + | 0.7674 | 76.74% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7413 | 74.13% |
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 | 92.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.73% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.97% | 96.09% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 86.76% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.95% | 91.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.02% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.90% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.89% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.07% | 92.67% |
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 | 163003411 |
| LOTUS | LTS0125145 |
| wikiData | Q105133646 |