2,3,4,5,9-Pentahydroxy-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione
| Internal ID | 3b478e67-14b1-4273-90a1-9b8c9f399913 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 2,3,4,5,9-pentahydroxy-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione |
| SMILES (Canonical) | CC1(C(C(C2=C(C1=O)C=C3C2=C(C4=C(C3=O)C(=CC=C4)O)O)O)O)O |
| SMILES (Isomeric) | CC1(C(C(C2=C(C1=O)C=C3C2=C(C4=C(C3=O)C(=CC=C4)O)O)O)O)O |
| InChI | InChI=1S/C18H14O7/c1-18(25)16(23)8-5-7-11(12(8)15(22)17(18)24)13(20)6-3-2-4-9(19)10(6)14(7)21/h2-5,15,17,19-20,22,24-25H,1H3 |
| InChI Key | JOJJCZMRFVZHPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| CHEBI:202586 |
| 2,3,4,5,9-pentahydroxy-2-methyl-3,4-dihydrobenzo[b]luorene-1,10-dione |
![2D Structure of 2,3,4,5,9-Pentahydroxy-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/23459-pentahydroxy-2-methyl-34-dihydrobenzobfluorene-110-dione.jpg "2D Structure of 2,3,4,5,9-Pentahydroxy-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.7828 | 78.28% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7786 | 77.86% |
| OATP2B1 inhibitior | + | 0.5791 | 57.91% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.7891 | 78.91% |
| P-glycoprotein inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein substrate | - | 0.7318 | 73.18% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8525 | 85.25% |
| CYP2C9 inhibition | + | 0.8008 | 80.08% |
| CYP2C19 inhibition | - | 0.6832 | 68.32% |
| CYP2D6 inhibition | - | 0.7981 | 79.81% |
| CYP1A2 inhibition | + | 0.7873 | 78.73% |
| CYP2C8 inhibition | - | 0.7759 | 77.59% |
| CYP inhibitory promiscuity | + | 0.6380 | 63.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.4611 | 46.11% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.6987 | 69.87% |
| Skin irritation | + | 0.5347 | 53.47% |
| Skin corrosion | - | 0.7968 | 79.68% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8395 | 83.95% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7276 | 72.76% |
| Acute Oral Toxicity (c) | III | 0.4506 | 45.06% |
| Estrogen receptor binding | + | 0.6996 | 69.96% |
| Androgen receptor binding | - | 0.5065 | 50.65% |
| Thyroid receptor binding | - | 0.5662 | 56.62% |
| Glucocorticoid receptor binding | + | 0.7658 | 76.58% |
| Aromatase binding | - | 0.5386 | 53.86% |
| PPAR gamma | + | 0.7493 | 74.93% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.79% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.62% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.49% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.32% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.02% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.42% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.76% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.27% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.42% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162999426 |
| LOTUS | LTS0266381 |
| wikiData | Q104169727 |