Leptofuranin A
| Internal ID | 707c6e8c-2316-4fff-ace6-2b0357ce1748 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[(1E,3Z,7E,9E)-13-[5-(2-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1CC(OC1C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(C)C=CC2C(C=CC(=O)O2)C)(C)CCO |
| SMILES (Isomeric) | CC1CC(OC1C(C)C(=O)C(C)/C=C(\C)/C=C/CC(C)/C=C(/C)\C=C\C2C(C=CC(=O)O2)C)(C)CCO |
| InChI | InChI=1S/C32H48O5/c1-21(18-23(3)12-14-28-24(4)13-15-29(34)36-28)10-9-11-22(2)19-25(5)30(35)27(7)31-26(6)20-32(8,37-31)16-17-33/h9,11-15,18-19,21,24-28,31,33H,10,16-17,20H2,1-8H3/b11-9+,14-12+,22-19+,23-18- |
| InChI Key | RKBWUDATVXYABU-YGIRKTDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 2-[(1E,3Z,7E,9E)-13-[5-(2-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | - | 0.7574 | 75.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8013 | 80.13% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | + | 0.7853 | 78.53% |
| P-glycoprotein substrate | + | 0.6144 | 61.44% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.5895 | 58.95% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8016 | 80.16% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9398 | 93.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5248 | 52.48% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | + | 0.5572 | 55.72% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8994 | 89.94% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5151 | 51.51% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6811 | 68.11% |
| Honey bee toxicity | - | 0.7890 | 78.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8534 | 85.34% |
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 | 98.41% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.09% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.67% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.74% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.37% | 80.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.30% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.07% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.94% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.19% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.11% | 94.73% |
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 | 9806458 |
| LOTUS | LTS0166652 |
| wikiData | Q77503903 |