(1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2,4-triol
| Internal ID | afdb87b8-6539-4a51-9983-75b5488a4c72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40+/m0/s1 |
| InChI Key | QOXCNWZDKKXAOL-QBVSCLSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H60O6 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/86915690-84e0-11ee-a14b-1ddbf36099b4.jpg "2D Structure of (1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2,4-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9272 | 92.72% |
| Caco-2 | - | 0.8378 | 83.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6568 | 65.68% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.7287 | 72.87% |
| P-glycoprotein substrate | - | 0.7806 | 78.06% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.7127 | 71.27% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.9032 | 90.32% |
| CYP2C8 inhibition | - | 0.9123 | 91.23% |
| CYP inhibitory promiscuity | - | 0.8685 | 86.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8858 | 88.58% |
| Skin irritation | - | 0.6986 | 69.86% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8432 | 84.32% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5888 | 58.88% |
| skin sensitisation | - | 0.5425 | 54.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5587 | 55.87% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.7792 | 77.92% |
| Androgen receptor binding | + | 0.6661 | 66.61% |
| Thyroid receptor binding | + | 0.6562 | 65.62% |
| Glucocorticoid receptor binding | + | 0.7122 | 71.22% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.7089 | 70.89% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.98% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.80% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.56% | 90.17% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.80% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.68% | 91.67% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.90% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.37% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.33% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
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 | 163025413 |
| LOTUS | LTS0015929 |
| wikiData | Q105225188 |