Tetrahydroamentoflavone
| Internal ID | 99ff8500-bb80-4340-9df6-9a908c69c575 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,24-25,31-36H,11-12H2/t24-,25-/m0/s1 |
| InChI Key | ULTQJSQDLWNWTR-DQEYMECFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H22O10 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| 48236-96-0 |
| CHEMBL4287858 |
| SCHEMBL23682734 |
| HY-N1162 |
| AKOS032962407 |
| FS-9920 |
| NCGC00488458-01 |
| CS-0016452 |
| H58687 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8703 | 87.03% |
| Caco-2 | - | 0.9156 | 91.56% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7998 | 79.98% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | + | 0.7803 | 78.03% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | + | 0.6628 | 66.28% |
| CYP2C9 inhibition | + | 0.8983 | 89.83% |
| CYP2C19 inhibition | + | 0.6398 | 63.98% |
| CYP2D6 inhibition | - | 0.8452 | 84.52% |
| CYP1A2 inhibition | + | 0.5212 | 52.12% |
| CYP2C8 inhibition | + | 0.5333 | 53.33% |
| CYP inhibitory promiscuity | - | 0.5788 | 57.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6661 | 66.61% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.7535 | 75.35% |
| Skin irritation | - | 0.5768 | 57.68% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5946 | 59.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7741 | 77.41% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | II | 0.4211 | 42.11% |
| Estrogen receptor binding | + | 0.8795 | 87.95% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.6843 | 68.43% |
| Aromatase binding | - | 0.5411 | 54.11% |
| PPAR gamma | + | 0.6811 | 68.11% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8702 | 87.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1929 | P47989 | Xanthine dehydrogenase |
92 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.41% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.73% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 88.97% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.53% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.94% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.36% | 90.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 86.28% | 97.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.05% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.28% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.01% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91884783 |
| LOTUS | LTS0191444 |
| wikiData | Q105275353 |