(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
| Internal ID | 7229b592-74fb-41a8-a106-73d8cc886d1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1 |
| InChI Key | RCXMORFHIARFMO-OBKLMAIBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H72O2 |
| Molecular Weight | 705.10 g/mol |
| Exact Mass | 704.55323154 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 15.40 |
| Atomic LogP (AlogP) | 13.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e3aad670-862e-11ee-932c-9ba0fb1ca8b3.jpg "2D Structure of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6360 | 63.60% |
| OATP2B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8343 | 83.43% |
| BSEP inhibitior | + | 0.9972 | 99.72% |
| P-glycoprotein inhibitior | + | 0.7815 | 78.15% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | + | 0.5336 | 53.36% |
| CYP2C9 inhibition | - | 0.7306 | 73.06% |
| CYP2C19 inhibition | - | 0.6296 | 62.96% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | - | 0.7576 | 75.76% |
| CYP2C8 inhibition | + | 0.4929 | 49.29% |
| CYP inhibitory promiscuity | + | 0.6567 | 65.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7541 | 75.41% |
| Carcinogenicity (trinary) | Non-required | 0.6336 | 63.36% |
| Eye corrosion | - | 0.9162 | 91.62% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.6605 | 66.05% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9319 | 93.19% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | + | 0.5547 | 55.47% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.6230 | 62.30% |
| Thyroid receptor binding | + | 0.6850 | 68.50% |
| Glucocorticoid receptor binding | + | 0.6977 | 69.77% |
| Aromatase binding | - | 0.5280 | 52.80% |
| PPAR gamma | + | 0.7640 | 76.40% |
| Honey bee toxicity | - | 0.7498 | 74.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.11% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.71% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.67% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.46% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.08% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.93% | 96.90% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.35% | 99.43% |
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 | 163091163 |
| LOTUS | LTS0003611 |
| wikiData | Q105234055 |