(5aR,10bR)-1,3,8,10b-tetrahydroxy-5aH-[1]benzofuro[2,3-b]chromen-11-one
| Internal ID | 3177c6db-ae94-415b-a75d-f8bcdfdcf0b8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Coumaronochromones |
| IUPAC Name | (5aR,10bR)-1,3,8,10b-tetrahydroxy-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| SMILES (Canonical) | C1=CC2=C(C=C1O)OC3C2(C(=O)C4=C(C=C(C=C4O3)O)O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)O[C@H]3[C@]2(C(=O)C4=C(C=C(C=C4O3)O)O)O |
| InChI | InChI=1S/C15H10O7/c16-6-1-2-8-10(4-6)21-14-15(8,20)13(19)12-9(18)3-7(17)5-11(12)22-14/h1-5,14,16-18,20H/t14-,15+/m1/s1 |
| InChI Key | ABUIAOWZMATLQK-CABCVRRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10O7 |
| Molecular Weight | 302.23 g/mol |
| Exact Mass | 302.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5aR,10bR)-1,3,8,10b-tetrahydroxy-5aH-[1]benzofuro[2,3-b]chromen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/5ar10br-13810b-tetrahydroxy-5ah-1benzofuro23-bchromen-11-one.jpg "2D Structure of (5aR,10bR)-1,3,8,10b-tetrahydroxy-5aH-[1]benzofuro[2,3-b]chromen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | - | 0.7544 | 75.44% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 0.6979 | 69.79% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | - | 0.2778 | 27.78% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8923 | 89.23% |
| P-glycoprotein inhibitior | - | 0.8730 | 87.30% |
| P-glycoprotein substrate | - | 0.8808 | 88.08% |
| CYP3A4 substrate | - | 0.5122 | 51.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | + | 0.6470 | 64.70% |
| CYP2C9 inhibition | - | 0.5458 | 54.58% |
| CYP2C19 inhibition | - | 0.7475 | 74.75% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6994 | 69.94% |
| CYP2C8 inhibition | - | 0.6183 | 61.83% |
| CYP inhibitory promiscuity | - | 0.6385 | 63.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5026 | 50.26% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | + | 0.9618 | 96.18% |
| Skin irritation | + | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9417 | 94.17% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7257 | 72.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5543 | 55.43% |
| Acute Oral Toxicity (c) | II | 0.4046 | 40.46% |
| Estrogen receptor binding | + | 0.6519 | 65.19% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | + | 0.7005 | 70.05% |
| Glucocorticoid receptor binding | + | 0.7271 | 72.71% |
| Aromatase binding | + | 0.6933 | 69.33% |
| PPAR gamma | + | 0.8176 | 81.76% |
| Honey bee toxicity | - | 0.8237 | 82.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9261 | 92.61% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.77% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.74% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.45% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.73% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.66% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.85% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.25% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.80% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.69% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.56% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.18% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162927181 |
| LOTUS | LTS0018044 |
| wikiData | Q104908874 |