(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-4,8,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | 9a34cef8-5a26-44ad-80f4-0b3d50b3d4b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-4,8,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O4/c1-27(17-12-18-29(3)21-14-22-33-31(5)37(43)35(41)25-39(33,7)8)15-11-16-28(2)19-13-20-30(4)23-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b15-11+,18-12+,19-13+,22-14+,24-23+,27-17+,28-16+,29-21+,30-20+/t35-,36-/m0/s1 |
| InChI Key | JEBFVOLFMLUKLF-FZSMORCUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H52O4 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-4,8,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1679c30-86d4-11ee-b499-df26572fda96.jpg "2D Structure of (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-4,8,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.8114 | 81.14% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | + | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.8086 | 80.86% |
| P-glycoprotein substrate | - | 0.8319 | 83.19% |
| CYP3A4 substrate | + | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8936 | 89.36% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | - | 0.9021 | 90.21% |
| CYP inhibitory promiscuity | - | 0.8676 | 86.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5908 | 59.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8128 | 81.28% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7434 | 74.34% |
| skin sensitisation | + | 0.7440 | 74.40% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8078 | 80.78% |
| Acute Oral Toxicity (c) | III | 0.6658 | 66.58% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.8060 | 80.60% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.5580 | 55.80% |
| PPAR gamma | + | 0.7520 | 75.20% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 | 91.28% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.48% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.73% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.43% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.21% | 91.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.88% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.02% | 92.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.86% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
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 | 162949484 |
| LOTUS | LTS0161652 |
| wikiData | Q105125928 |