25-O-methylluffariellolide
| Internal ID | 4bd6e62a-87c5-4a24-93bd-14d43b24a08c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methoxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O3/c1-19(12-8-14-22-18-24(27)29-25(22)28-6)10-7-11-20(2)15-16-23-21(3)13-9-17-26(23,4)5/h11-12,18,25H,7-10,13-17H2,1-6H3/b19-12+,20-11+ |
| InChI Key | PFOVLLSEYCTGAF-PFTXGBMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O3 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEMBL484025 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.7094 | 70.94% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6752 | 67.52% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.7840 | 78.40% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9449 | 94.49% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | - | 0.7133 | 71.33% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.5989 | 59.89% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.8458 | 84.58% |
| CYP2C9 inhibition | - | 0.7187 | 71.87% |
| CYP2C19 inhibition | - | 0.6089 | 60.89% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.6422 | 64.22% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | - | 0.6363 | 63.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5845 | 58.45% |
| Eye corrosion | - | 0.9612 | 96.12% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.5635 | 56.35% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8231 | 82.31% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6101 | 61.01% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5976 | 59.76% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | - | 0.6507 | 65.07% |
| Androgen receptor binding | + | 0.5716 | 57.16% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | - | 0.4704 | 47.04% |
| Aromatase binding | + | 0.5280 | 52.80% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.7165 | 71.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 98.80% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.89% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.49% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.58% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.05% | 94.75% |
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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| PubChem | 21573065 |
| LOTUS | LTS0224751 |
| wikiData | Q105207887 |