4S,8-dihydroxy-10-O-methyldendryol E
| Internal ID | 46206f84-1ca8-4ef4-9ddf-89f0c659c183 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (2S,4S,4aS,9aR,10S)-2,4,5,8-tetrahydroxy-10-methoxy-7-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-6-3-9(18)12-13(14(6)20)15(21)8-4-7(17)5-10(19)11(8)16(12)22-2/h3,7-8,10-11,16-20H,4-5H2,1-2H3/t7-,8+,10-,11-,16-/m0/s1 |
| InChI Key | SLTQXDDQAOXVOE-NWXBLFQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL4105562 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6796 | 67.96% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7694 | 76.94% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein inhibitior | - | 0.8994 | 89.94% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8025 | 80.25% |
| CYP3A4 inhibition | + | 0.6960 | 69.60% |
| CYP2C9 inhibition | - | 0.6406 | 64.06% |
| CYP2C19 inhibition | + | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.6222 | 62.22% |
| CYP1A2 inhibition | + | 0.8960 | 89.60% |
| CYP2C8 inhibition | - | 0.6457 | 64.57% |
| CYP inhibitory promiscuity | - | 0.5079 | 50.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.7514 | 75.14% |
| Skin irritation | - | 0.5857 | 58.57% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6410 | 64.10% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8405 | 84.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7296 | 72.96% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | + | 0.5985 | 59.85% |
| Androgen receptor binding | + | 0.7253 | 72.53% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.6628 | 66.28% |
| Aromatase binding | - | 0.7889 | 78.89% |
| PPAR gamma | - | 0.5202 | 52.02% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8946 | 89.46% |
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 | 97.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.38% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.23% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.14% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.64% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132849971 |
| LOTUS | LTS0144350 |
| wikiData | Q105255632 |