Leptosphaerin J
| Internal ID | ddee0b4a-4a88-4cb4-ab63-00f5c722204d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3R)-3-acetyl-4-[[(3R)-3-acetyl-7-hydroxy-5-methoxy-3-methyl-1-oxo-2-benzofuran-4-yl]methoxymethyl]-7-hydroxy-5-methoxy-3-methyl-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26O11/c1-11(27)25(3)21-13(17(33-5)7-15(29)19(21)23(31)36-25)9-35-10-14-18(34-6)8-16(30)20-22(14)26(4,12(2)28)37-24(20)32/h7-8,29-30H,9-10H2,1-6H3/t25-,26-/m0/s1 |
| InChI Key | SXSLHHHASKFGQM-UIOOFZCWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H26O11 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (3R)-3-acetyl-4-(((3R)-3-acetyl-7-hydroxy-5-methoxy-3-methyl-1-oxo-2-benzofuran-4-yl)methoxymethyl)-7-hydroxy-5-methoxy-3-methyl-2-benzofuran-1-one |
| (3R)-3-acetyl-4-[[(3R)-3-acetyl-7-hydroxy-5-methoxy-3-methyl-1-oxo-2-benzofuran-4-yl]methoxymethyl]-7-hydroxy-5-methoxy-3-methyl-2-benzofuran-1-one |
| RefChem:152862 |
| CHEBI:212706 |
| (3R)-3-acetyl-4-[[(3R)-3-acetyl-7-hydroxy-5-methoxy-3-methyl-1-oxo-2-benzouran-4-yl]methoxymethyl]-7-hydroxy-5-methoxy-3-methyl-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9358 | 93.58% |
| Caco-2 | - | 0.6645 | 66.45% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.8496 | 84.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.8165 | 81.65% |
| CYP3A4 substrate | + | 0.5905 | 59.05% |
| CYP2C9 substrate | + | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.7501 | 75.01% |
| CYP2C9 inhibition | + | 0.6459 | 64.59% |
| CYP2C19 inhibition | - | 0.5389 | 53.89% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | + | 0.5390 | 53.90% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4397 | 43.97% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7258 | 72.58% |
| Skin irritation | - | 0.8439 | 84.39% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3990 | 39.90% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7521 | 75.21% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.5386 | 53.86% |
| Estrogen receptor binding | + | 0.8748 | 87.48% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | + | 0.5749 | 57.49% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.7231 | 72.31% |
| PPAR gamma | + | 0.6333 | 63.33% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 | 98.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.23% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.50% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.17% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.29% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.91% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.78% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.06% | 99.15% |
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 | 139590489 |
| LOTUS | LTS0119510 |
| wikiData | Q105263303 |