6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
| Internal ID | db193e05-85f7-47c1-91ee-cef10f8b49e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48O2/c1-28(17-13-19-30(3)21-25-36-33(6)24-23-32(5)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/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+ |
| InChI Key | WXAIQAVLKICRDD-YRKVFUNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H48O2 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.80 |
| Atomic LogP (AlogP) | 11.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/9858a5f0-810e-11ee-997f-539d57748400.jpg "2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8921 | 89.21% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.7944 | 79.44% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9966 | 99.66% |
| P-glycoprotein inhibitior | + | 0.8329 | 83.29% |
| P-glycoprotein substrate | - | 0.7186 | 71.86% |
| CYP3A4 substrate | + | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.7061 | 70.61% |
| CYP2C9 inhibition | + | 0.5808 | 58.08% |
| CYP2C19 inhibition | + | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.7581 | 75.81% |
| CYP1A2 inhibition | + | 0.6620 | 66.20% |
| CYP2C8 inhibition | - | 0.6485 | 64.85% |
| CYP inhibitory promiscuity | + | 0.7622 | 76.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7439 | 74.39% |
| Carcinogenicity (trinary) | Non-required | 0.6379 | 63.79% |
| Eye corrosion | - | 0.9445 | 94.45% |
| Eye irritation | - | 0.8642 | 86.42% |
| Skin irritation | - | 0.5796 | 57.96% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9142 | 91.42% |
| Micronuclear | - | 0.7526 | 75.26% |
| Hepatotoxicity | - | 0.5743 | 57.43% |
| skin sensitisation | + | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7736 | 77.36% |
| Acute Oral Toxicity (c) | III | 0.7706 | 77.06% |
| Estrogen receptor binding | + | 0.8548 | 85.48% |
| Androgen receptor binding | + | 0.7042 | 70.42% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | - | 0.4929 | 49.29% |
| PPAR gamma | + | 0.7969 | 79.69% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.60% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.37% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.77% | 96.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.50% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.59% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.32% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.17% | 91.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.98% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.61% | 91.71% |
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 | 21773768 |
| LOTUS | LTS0108473 |
| wikiData | Q105314463 |