Aurantricholide B
| Internal ID | d3f9153b-b2a1-46a5-9dca-da66cf03262a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins |
| IUPAC Name | 6,7-dihydroxy-3-(4-hydroxyphenyl)furo[3,2-b]chromen-2-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C3C(=CC4=CC(=C(C=C4O3)O)O)OC2=O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C3C(=CC4=CC(=C(C=C4O3)O)O)OC2=O)O |
| InChI | InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H |
| InChI Key | QIZCPKIKTOBRLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H10O6 |
| Molecular Weight | 310.26 g/mol |
| Exact Mass | 310.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEBI:174228 |
| DTXSID201161801 |
| 264923-56-0 |
| 6,7-dihydroxy-3-(4-hydroxyphenyl)uro[3,2-b]chromen-2-one |
| 6,7-dihydroxy-3-(4-hydroxyphenyl)-2H-furo[3,2-b]chromen-2-one |
| 6,7-Dihydroxy-3-(4-hydroxyphenyl)-2H-furo[3,2-b][1]benzopyran-2-one |
| 6,7-Dihydroxy-3-(4-hydroxyphenyl)-2H-furo[3,2-b][1]benzopyran-2-one, 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9498 | 94.98% |
| Caco-2 | - | 0.6676 | 66.76% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8026 | 80.26% |
| OATP2B1 inhibitior | + | 0.5617 | 56.17% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5122 | 51.22% |
| P-glycoprotein inhibitior | - | 0.8099 | 80.99% |
| P-glycoprotein substrate | - | 0.8862 | 88.62% |
| CYP3A4 substrate | - | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.5806 | 58.06% |
| CYP2C9 inhibition | + | 0.7778 | 77.78% |
| CYP2C19 inhibition | - | 0.5511 | 55.11% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | + | 0.6469 | 64.69% |
| CYP2C8 inhibition | + | 0.8243 | 82.43% |
| CYP inhibitory promiscuity | - | 0.6633 | 66.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | + | 0.8267 | 82.67% |
| Skin irritation | + | 0.5104 | 51.04% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8384 | 83.84% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.6884 | 68.84% |
| Estrogen receptor binding | + | 0.8766 | 87.66% |
| Androgen receptor binding | + | 0.9423 | 94.23% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.7807 | 78.07% |
| PPAR gamma | + | 0.9417 | 94.17% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 98.28% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.92% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.64% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.39% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.78% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.76% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 83.41% | 95.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.36% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
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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| There are no matching plants. |
| PubChem | 11278310 |
| LOTUS | LTS0008493 |
| wikiData | Q104195874 |