15-Hydroxy-4,8,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)icosane-5,9-dione
| Internal ID | a40d1bb8-5ec8-4434-999f-ebfcc1bf9364 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 15-hydroxy-4,8,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)icosane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H60O3/c1-9-10-13-26(4)30(34)20-17-24(2)18-21-31(35)28(6)19-22-32(36)27(5)14-11-16-29-25(3)15-12-23-33(29,7)8/h24,26-28,30,34H,9-23H2,1-8H3 |
| InChI Key | MGEPCDJSMQRSDT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H60O3 |
| Molecular Weight | 504.80 g/mol |
| Exact Mass | 504.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 9.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.6688 | 66.88% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | + | 0.6108 | 61.08% |
| P-glycoprotein substrate | - | 0.5845 | 58.45% |
| CYP3A4 substrate | + | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | + | 0.5426 | 54.26% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.8459 | 84.59% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | - | 0.7445 | 74.45% |
| CYP inhibitory promiscuity | - | 0.7266 | 72.66% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8749 | 87.49% |
| Skin irritation | - | 0.5592 | 55.92% |
| Skin corrosion | - | 0.9791 | 97.91% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4132 | 41.32% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | + | 0.7528 | 75.28% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7435 | 74.35% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.6173 | 61.73% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | - | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | - | 0.4701 | 47.01% |
| Aromatase binding | - | 0.5104 | 51.04% |
| PPAR gamma | - | 0.6341 | 63.41% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.97% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.94% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.84% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.34% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 88.47% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.39% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.18% | 95.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.09% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.91% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.53% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.31% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.75% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.74% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.34% | 97.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.31% | 87.45% |
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 | 163192668 |
| LOTUS | LTS0212605 |
| wikiData | Q105163258 |