(9S)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
| Internal ID | 7f391294-decd-4afe-a553-7a2bdfd0556d |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | (9S)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,22-24H,1-5H3/t8-/m0/s1 |
| InChI Key | KMPAOJFBQSXEAI-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (9S)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one |
![2D Structure of (9S)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/erabulenol-a.jpg "2D Structure of (9S)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5492 | 54.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6556 | 65.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7991 | 79.91% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6552 | 65.52% |
| P-glycoprotein inhibitior | - | 0.7562 | 75.62% |
| P-glycoprotein substrate | - | 0.8078 | 80.78% |
| CYP3A4 substrate | + | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | + | 0.6442 | 64.42% |
| CYP2C9 inhibition | + | 0.7191 | 71.91% |
| CYP2C19 inhibition | + | 0.8094 | 80.94% |
| CYP2D6 inhibition | - | 0.7106 | 71.06% |
| CYP1A2 inhibition | + | 0.8188 | 81.88% |
| CYP2C8 inhibition | - | 0.6162 | 61.62% |
| CYP inhibitory promiscuity | + | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4481 | 44.81% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.8623 | 86.23% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.6255 | 62.55% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5648 | 56.48% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5859 | 58.59% |
| skin sensitisation | - | 0.7318 | 73.18% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.9201 | 92.01% |
| Androgen receptor binding | - | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.6737 | 67.37% |
| Glucocorticoid receptor binding | + | 0.8074 | 80.74% |
| Aromatase binding | + | 0.7375 | 73.75% |
| PPAR gamma | + | 0.8222 | 82.22% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 97.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.14% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.89% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.60% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.44% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.60% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.70% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.09% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.81% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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 | 9975529 |
| LOTUS | LTS0153658 |
| wikiData | Q105143122 |