(+)-leptothalenone A
| Internal ID | 60f19d3e-899a-4c99-a907-7a76468b0b1c |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (4S)-4,8-dihydroxy-7-[(1S)-1-hydroxyethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CC(C1=C(C=C2C(CCC(=O)C2=C1O)O)OC)O |
| SMILES (Isomeric) | C[C@@H](C1=C(C=C2[C@H](CCC(=O)C2=C1O)O)OC)O |
| InChI | InChI=1S/C13H16O5/c1-6(14)11-10(18-2)5-7-8(15)3-4-9(16)12(7)13(11)17/h5-6,8,14-15,17H,3-4H2,1-2H3/t6-,8-/m0/s1 |
| InChI Key | IFLJDWXLZKLDFI-XPUUQOCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (4S)-4,8-dihydroxy-7-[(1S)-1-hydroxyethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| (4S)-4,8-dihydroxy-7-((1S)-1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| RefChem:67420 |
| CHEMBL4459883 |
| CHEBI:213455 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.5421 | 54.21% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.7782 | 77.82% |
| CYP3A4 substrate | + | 0.5455 | 54.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | + | 0.5320 | 53.20% |
| CYP2C9 inhibition | - | 0.6824 | 68.24% |
| CYP2C19 inhibition | + | 0.6025 | 60.25% |
| CYP2D6 inhibition | - | 0.7553 | 75.53% |
| CYP1A2 inhibition | + | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.8112 | 81.12% |
| CYP inhibitory promiscuity | - | 0.6281 | 62.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.7094 | 70.94% |
| Skin irritation | - | 0.6079 | 60.79% |
| Skin corrosion | - | 0.8753 | 87.53% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7236 | 72.36% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8536 | 85.36% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.5393 | 53.93% |
| Androgen receptor binding | - | 0.6263 | 62.63% |
| Thyroid receptor binding | + | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | - | 0.8243 | 82.43% |
| PPAR gamma | - | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7521 | 75.21% |
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 | 99.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.60% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.48% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.83% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.81% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.51% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.92% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.75% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.35% | 96.21% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.29% | 95.56% |
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 | 139590612 |
| LOTUS | LTS0138507 |
| wikiData | Q105112239 |