[(1S,3S)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
| Internal ID | 7b5c0bc7-6a57-4e15-9b52-629d19c94973 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [(1S,3S)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35+,36+,41+,42-/m1/s1 |
| InChI Key | KXMXJSVCINTGDB-RYQVBQNGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H58O5 |
| Molecular Weight | 642.90 g/mol |
| Exact Mass | 642.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 9.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1S,3S)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6a6b6080-86cc-11ee-900e-550ad92bfadb.jpg "2D Structure of [(1S,3S)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.8389 | 83.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | + | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9916 | 99.16% |
| P-glycoprotein inhibitior | + | 0.7910 | 79.10% |
| P-glycoprotein substrate | + | 0.5283 | 52.83% |
| CYP3A4 substrate | + | 0.7058 | 70.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7083 | 70.83% |
| CYP2C9 inhibition | - | 0.7923 | 79.23% |
| CYP2C19 inhibition | - | 0.7786 | 77.86% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.5932 | 59.32% |
| CYP inhibitory promiscuity | - | 0.6360 | 63.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.3607 | 36.07% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.5494 | 54.94% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8380 | 83.80% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.6971 | 69.71% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | I | 0.6215 | 62.15% |
| Estrogen receptor binding | + | 0.8218 | 82.18% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.7001 | 70.01% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | + | 0.5671 | 56.71% |
| PPAR gamma | + | 0.7236 | 72.36% |
| Honey bee toxicity | - | 0.6403 | 64.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.32% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.18% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.71% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
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 | 101176785 |
| LOTUS | LTS0007765 |
| wikiData | Q105147404 |