2,3,4,5,9-Pentahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione
| Internal ID | b7ff23ca-5d0e-40c3-b534-4f452fa54610 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 2,3,4,5,9-pentahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione |
| SMILES (Canonical) | CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=C4C(=CC5=C4C(C(C(C5=O)(C)O)O)O)C3=O)O)O)O |
| SMILES (Isomeric) | CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=C4C(=CC5=C4C(C(C(C5=O)(C)O)O)O)C3=O)O)O)O |
| InChI | InChI=1S/C24H24O9/c1-8-13(25)5-6-14(33-8)9-3-4-10-17(18(9)26)20(28)11-7-12-16(15(11)19(10)27)21(29)23(31)24(2,32)22(12)30/h3-4,7-8,13-14,21,23,25-27,29,31-32H,5-6H2,1-2H3 |
| InChI Key | GQVDWZKJJJFBJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O9 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3,4,5,9-Pentahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/30a45670-8564-11ee-930c-77df90f8e627.jpg "2D Structure of 2,3,4,5,9-Pentahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-3,4-dihydrobenzo[b]fluorene-1,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.8497 | 84.97% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7197 | 71.97% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9683 | 96.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8677 | 86.77% |
| BSEP inhibitior | - | 0.6676 | 66.76% |
| P-glycoprotein inhibitior | - | 0.7542 | 75.42% |
| P-glycoprotein substrate | + | 0.5327 | 53.27% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.7822 | 78.22% |
| CYP2C9 inhibition | - | 0.5418 | 54.18% |
| CYP2C19 inhibition | - | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.8104 | 81.04% |
| CYP1A2 inhibition | - | 0.5055 | 50.55% |
| CYP2C8 inhibition | + | 0.4463 | 44.63% |
| CYP inhibitory promiscuity | - | 0.7927 | 79.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5578 | 55.78% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.6236 | 62.36% |
| Skin corrosion | - | 0.8772 | 87.72% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4674 | 46.74% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7931 | 79.31% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | I | 0.5415 | 54.15% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.5826 | 58.26% |
| Thyroid receptor binding | - | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.7564 | 75.64% |
| Aromatase binding | + | 0.5340 | 53.40% |
| PPAR gamma | + | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9514 | 95.14% |
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 | 99.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.98% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.44% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.79% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.97% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.72% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.57% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.56% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.10% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162906458 |
| LOTUS | LTS0160115 |
| wikiData | Q104167400 |