Tetrahydroaltersolanol F
| Internal ID | 18725bf6-933d-4010-8142-194422065f8b |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | [(2R,3S,4aS,9aS,10R)-3,8,10-trihydroxy-6-methoxy-3-methyl-9-oxo-1,2,4,4a,9a,10-hexahydroanthracen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O7/c1-8(19)25-14-6-10-12(7-18(14,2)23)16(21)11-4-9(24-3)5-13(20)15(11)17(10)22/h4-5,10,12,14,16,20-21,23H,6-7H2,1-3H3/t10-,12-,14+,16-,18-/m0/s1 |
| InChI Key | JRESXRRJWODGGI-IJFZLPDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O7 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 3-Acetyltetrahydroaltersolanol B |
| CHEMBL2011663 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.5374 | 53.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6871 | 68.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.8173 | 81.73% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.7984 | 79.84% |
| P-glycoprotein substrate | - | 0.7579 | 75.79% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.6693 | 66.93% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.9299 | 92.99% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | + | 0.7095 | 70.95% |
| CYP2C8 inhibition | + | 0.5486 | 54.86% |
| CYP inhibitory promiscuity | - | 0.9714 | 97.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6603 | 66.03% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5005 | 50.05% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.4691 | 46.91% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.7020 | 70.20% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.6983 | 69.83% |
| Aromatase binding | - | 0.6866 | 68.66% |
| PPAR gamma | - | 0.5088 | 50.88% |
| Honey bee toxicity | - | 0.7917 | 79.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 99.43% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.07% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.20% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.56% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.69% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.59% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.99% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.61% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.36% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.85% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.04% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.58% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.19% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.45% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57332239 |
| LOTUS | LTS0180192 |
| wikiData | Q77309695 |