Tetrahydroaltersolanol E
| Internal ID | 0a8b476c-e39e-457c-ac90-40dd1b7772a0 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (2S,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12-,14-,16-/m0/s1 |
| InChI Key | GYPNJHLHXZTDFI-LWGHFXDDSA-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 | 0.40 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL2011662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6665 | 66.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8276 | 82.76% |
| P-glycoprotein inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein substrate | - | 0.8034 | 80.34% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8070 | 80.70% |
| CYP3A4 inhibition | - | 0.6173 | 61.73% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.7266 | 72.66% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | + | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.5768 | 57.68% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5248 | 52.48% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.5863 | 58.63% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6935 | 69.35% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5064 | 50.64% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5122 | 51.22% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.6629 | 66.29% |
| Androgen receptor binding | + | 0.7031 | 70.31% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.8273 | 82.73% |
| Aromatase binding | - | 0.5285 | 52.85% |
| PPAR gamma | + | 0.5343 | 53.43% |
| Honey bee toxicity | - | 0.8440 | 84.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.04% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.46% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.63% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.87% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.09% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.23% | 92.68% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.65% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.52% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 57332238 |
| LOTUS | LTS0005950 |
| wikiData | Q75062970 |