(2S,2''S)-6-lavandulyl-7,4'-dimethoxy-5,2'-dihydroxylflavanone
| Internal ID | 24babc00-c021-45b6-a728-a0343ca8c055 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones |
| IUPAC Name | (2S)-5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(=CCC(CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)OC)O)OC)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@H](CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)OC)O)OC)C(=C)C)C |
| InChI | InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-23(32-6)14-25-26(27(20)30)22(29)13-24(33-25)19-10-9-18(31-5)12-21(19)28/h7,9-10,12,14,17,24,28,30H,3,8,11,13H2,1-2,4-6H3/t17-,24-/m0/s1 |
| InChI Key | YNQWKYSBVBYTNO-XDHUDOTRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.5539 | 55.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7820 | 78.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.8909 | 89.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein substrate | - | 0.5152 | 51.52% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | - | 0.6983 | 69.83% |
| CYP2C9 inhibition | + | 0.8492 | 84.92% |
| CYP2C19 inhibition | + | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.5759 | 57.59% |
| CYP1A2 inhibition | + | 0.8011 | 80.11% |
| CYP2C8 inhibition | + | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | + | 0.8760 | 87.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.7077 | 70.77% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8400 | 84.00% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3618 | 36.18% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8099 | 80.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.5359 | 53.59% |
| Estrogen receptor binding | + | 0.8757 | 87.57% |
| Androgen receptor binding | + | 0.6049 | 60.49% |
| Thyroid receptor binding | + | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.8129 | 81.29% |
| Aromatase binding | + | 0.5317 | 53.17% |
| PPAR gamma | + | 0.8174 | 81.74% |
| Honey bee toxicity | - | 0.6899 | 68.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.80% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.86% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.42% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.67% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.23% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.38% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 86.33% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.19% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.70% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.79% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683063 |
| LOTUS | LTS0047052 |
| wikiData | Q105351085 |