3-Chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione
| Internal ID | 0e445dba-6844-4920-bda8-d5ffdc0216f0 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | 3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione |
| SMILES (Canonical) | CC1(C(C(C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O)O)Cl |
| SMILES (Isomeric) | CC1(C(C(C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O)O)Cl |
| InChI | InChI=1S/C18H13ClO6/c1-18(19)16(24)7-5-9(21)12-10-6(3-2-4-8(10)20)14(22)13(12)11(7)15(23)17(18)25/h2-5,15,17,20-21,23,25H,1H3 |
| InChI Key | WXDSJSLCLHLHSW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H13ClO6 |
| Molecular Weight | 360.70 g/mol |
| Exact Mass | 360.0400658 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloro-1267-tetrahydroxy-3-methyl-12-dihydrobenzoafluorene-411-dione.jpg "2D Structure of 3-Chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.6591 | 65.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 0.7020 | 70.20% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6160 | 61.60% |
| P-glycoprotein inhibitior | - | 0.8656 | 86.56% |
| P-glycoprotein substrate | - | 0.7583 | 75.83% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.7956 | 79.56% |
| CYP2D6 substrate | - | 0.8005 | 80.05% |
| CYP3A4 inhibition | - | 0.8663 | 86.63% |
| CYP2C9 inhibition | - | 0.5344 | 53.44% |
| CYP2C19 inhibition | - | 0.6707 | 67.07% |
| CYP2D6 inhibition | - | 0.8158 | 81.58% |
| CYP1A2 inhibition | + | 0.5575 | 55.75% |
| CYP2C8 inhibition | - | 0.7510 | 75.10% |
| CYP inhibitory promiscuity | - | 0.7723 | 77.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7665 | 76.65% |
| Carcinogenicity (trinary) | Warning | 0.3448 | 34.48% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.7633 | 76.33% |
| Skin irritation | + | 0.5472 | 54.72% |
| Skin corrosion | - | 0.8616 | 86.16% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7157 | 71.57% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6582 | 65.82% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7872 | 78.72% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.7627 | 76.27% |
| Androgen receptor binding | - | 0.5286 | 52.86% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | + | 0.8162 | 81.62% |
| Aromatase binding | - | 0.5578 | 55.78% |
| PPAR gamma | + | 0.8359 | 83.59% |
| Honey bee toxicity | - | 0.7871 | 78.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.53% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.51% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.78% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.63% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.81% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.52% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.98% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.19% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.37% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.13% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.12% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73043172 |
| LOTUS | LTS0081285 |
| wikiData | Q105314538 |