(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
| Internal ID | 51247cbc-ff63-4eea-b592-2399b49ac0e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O3/c1-28(18-13-20-30(3)23-25-34-32(5)22-15-27-39(34,7)8)16-11-12-17-29(2)19-14-21-31(4)24-26-35-33(6)36(41)37(42)38(43)40(35,9)10/h11-14,16-21,23-26,37-38,42-43H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,28-16+,29-17+,30-20+,31-21+/t37-,38+/m1/s1 |
| InChI Key | ATZSDDALXBKOQD-ULDRBZCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O3 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 9.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c4304d80-85d7-11ee-8da6-c1e729e78a4e.jpg "2D Structure of (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.7994 | 79.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7838 | 78.38% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | - | 0.5493 | 54.93% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9968 | 99.68% |
| P-glycoprotein inhibitior | + | 0.8082 | 80.82% |
| P-glycoprotein substrate | - | 0.8167 | 81.67% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.6849 | 68.49% |
| CYP2C19 inhibition | - | 0.7819 | 78.19% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.7954 | 79.54% |
| CYP2C8 inhibition | - | 0.8047 | 80.47% |
| CYP inhibitory promiscuity | - | 0.8431 | 84.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | + | 0.5064 | 50.64% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.6061 | 60.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7540 | 75.40% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5911 | 59.11% |
| skin sensitisation | + | 0.6326 | 63.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.8438 | 84.38% |
| Acute Oral Toxicity (c) | III | 0.7315 | 73.15% |
| Estrogen receptor binding | + | 0.8425 | 84.25% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | + | 0.7275 | 72.75% |
| Glucocorticoid receptor binding | + | 0.8436 | 84.36% |
| Aromatase binding | - | 0.5952 | 59.52% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.8309 | 83.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 94.83% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 94.48% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.42% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.18% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.30% | 91.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.25% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.83% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.16% | 99.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
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 | 163063948 |
| LOTUS | LTS0235733 |
| wikiData | Q104918766 |