Lithocarpinol A
| Internal ID | 5c93900b-da5f-41ef-b120-78ded712c70e |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | (2S,3R)-3,5-dihydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-prop-1-en-2-yl-1,2-dihydroindene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-13(2)17-10-15-6-7-19(27)16(11-26)22(15)25(17,29)18-8-14(3)9-20-23(18)31-21(12-30-20)24(4,5)28/h6-9,11,17,21,27-29H,1,10,12H2,2-5H3/t17-,21-,25-/m0/s1 |
| InChI Key | GGLYXSROFWLMIH-ADSMNUKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8172 | 81.72% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.6243 | 62.43% |
| P-glycoprotein substrate | + | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8010 | 80.10% |
| CYP3A4 inhibition | - | 0.8357 | 83.57% |
| CYP2C9 inhibition | + | 0.6999 | 69.99% |
| CYP2C19 inhibition | + | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.8160 | 81.60% |
| CYP1A2 inhibition | + | 0.6134 | 61.34% |
| CYP2C8 inhibition | + | 0.4770 | 47.70% |
| CYP inhibitory promiscuity | + | 0.5829 | 58.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8412 | 84.12% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5586 | 55.86% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7512 | 75.12% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.4908 | 49.08% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | + | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.7044 | 70.44% |
| PPAR gamma | + | 0.8044 | 80.44% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.78% | 91.49% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.66% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.50% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.53% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.02% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.45% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.84% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.40% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.05% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.93% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.53% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.44% | 90.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.16% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683575 |
| LOTUS | LTS0194432 |
| wikiData | Q105008184 |