8-hydroxyconiothyrinone B
| Internal ID | 465c02bd-6341-42fc-91c6-1743036e58aa |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (3S,4aS,9aS,10R)-3,5,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-6-4-10(17)11-12(13(6)18)15(20)9-5-7(16)2-3-8(9)14(11)19/h4,7-9,15-18,20H,2-3,5H2,1H3/t7-,8-,9-,15+/m0/s1 |
| InChI Key | OEMRRRXBXDYSJD-GKINPVFPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL4059949 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.6883 | 68.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9571 | 95.71% |
| BSEP inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.8380 | 83.80% |
| CYP3A4 substrate | + | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.5109 | 51.09% |
| CYP2C9 inhibition | - | 0.6958 | 69.58% |
| CYP2C19 inhibition | - | 0.5855 | 58.55% |
| CYP2D6 inhibition | - | 0.8232 | 82.32% |
| CYP1A2 inhibition | + | 0.8513 | 85.13% |
| CYP2C8 inhibition | - | 0.7325 | 73.25% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8426 | 84.26% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8533 | 85.33% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7822 | 78.22% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.7207 | 72.07% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8189 | 81.89% |
| Acute Oral Toxicity (c) | III | 0.7484 | 74.84% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.8620 | 86.20% |
| Aromatase binding | - | 0.8318 | 83.18% |
| PPAR gamma | - | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.9367 | 93.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 | 97.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.62% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.92% | 99.15% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.81% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.07% | 91.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.74% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.62% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132849969 |
| LOTUS | LTS0120930 |
| wikiData | Q105190379 |