5-Methyl-2-[1-(7,7,12,16-tetramethyl-6-oxo-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(11),2,4-trienyl)ethyl]-2,3-dihydropyran-6-one
| Internal ID | f2f34a66-a5a0-405a-9717-c838dac16795 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-methyl-2-[1-(7,7,12,16-tetramethyl-6-oxo-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(11),2,4-trienyl)ethyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O3/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3 |
| InChI Key | IDZRCTSIODKGSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Methyl-2-[1-(7,7,12,16-tetramethyl-6-oxo-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(11),2,4-trienyl)ethyl]-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/f37ce1b0-8563-11ee-b45a-9db85b46cbe6.jpg "2D Structure of 5-Methyl-2-[1-(7,7,12,16-tetramethyl-6-oxo-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(11),2,4-trienyl)ethyl]-2,3-dihydropyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5421 | 54.21% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9555 | 95.55% |
| P-glycoprotein inhibitior | + | 0.9214 | 92.14% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6813 | 68.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9099 | 90.99% |
| CYP3A4 inhibition | - | 0.8509 | 85.09% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.7774 | 77.74% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7372 | 73.72% |
| CYP2C8 inhibition | + | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.9022 | 90.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6184 | 61.84% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | + | 0.5201 | 52.01% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9023 | 90.23% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5651 | 56.51% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7452 | 74.52% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.7688 | 76.88% |
| Thyroid receptor binding | + | 0.7171 | 71.71% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.7678 | 76.78% |
| PPAR gamma | + | 0.6596 | 65.96% |
| Honey bee toxicity | - | 0.8255 | 82.55% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 97.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.71% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.26% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.17% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.78% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.13% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.14% | 85.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.20% | 85.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.67% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.53% | 96.43% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.31% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.14% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.85% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.20% | 93.04% |
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 | 163064758 |
| LOTUS | LTS0003700 |
| wikiData | Q104168697 |