(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
| Internal ID | 24b8ff99-78ff-4a4a-bec5-7fcc9b62d1de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O2/c1-28(17-13-19-30(3)21-24-36-25-23-32(5)33(6)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-26,38,41H,27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1 |
| InChI Key | GULCOOONPSXSPY-BBBJBNQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H50O2 |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b8dd9ea0-86cd-11ee-8329-cf69e1e386b4.jpg "2D Structure of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7832 | 78.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8074 | 80.74% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9963 | 99.63% |
| P-glycoprotein inhibitior | + | 0.8365 | 83.65% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.6475 | 64.75% |
| CYP2C19 inhibition | + | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.7944 | 79.44% |
| CYP1A2 inhibition | - | 0.5233 | 52.33% |
| CYP2C8 inhibition | - | 0.6385 | 63.85% |
| CYP inhibitory promiscuity | - | 0.5524 | 55.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7439 | 74.39% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.6200 | 62.00% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8933 | 89.33% |
| Micronuclear | - | 0.8426 | 84.26% |
| Hepatotoxicity | - | 0.7289 | 72.89% |
| skin sensitisation | + | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.8114 | 81.14% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.7206 | 72.06% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | - | 0.5152 | 51.52% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9629 | 96.29% |
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 | 96.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.21% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.62% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.70% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 84.22% | 100.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.86% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.66% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.46% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.19% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 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 | 21776105 |
| LOTUS | LTS0260218 |
| wikiData | Q105020257 |