Altersolanol H
| Internal ID | 9035111b-129a-44a2-899f-3fa51e4379fe |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,10,15,17-18,21-22H,5H2,1-2H3/t10-,15+,16+/m0/s1 |
| InChI Key | VEGRZYSJCNPLRM-AMKSKSKJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL3125422 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.6623 | 66.23% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5989 | 59.89% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.5414 | 54.14% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.7965 | 79.65% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.6363 | 63.63% |
| CYP2C19 inhibition | - | 0.6123 | 61.23% |
| CYP2D6 inhibition | - | 0.6923 | 69.23% |
| CYP1A2 inhibition | + | 0.6494 | 64.94% |
| CYP2C8 inhibition | - | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.7897 | 78.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | + | 0.5490 | 54.90% |
| Skin irritation | - | 0.6358 | 63.58% |
| Skin corrosion | - | 0.8962 | 89.62% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5923 | 59.23% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.7315 | 73.15% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.4636 | 46.36% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | - | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | - | 0.5167 | 51.67% |
| PPAR gamma | + | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.7871 | 78.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.06% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.08% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.97% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.91% | 95.53% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.48% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.37% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.95% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.72% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.58% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.66% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.00% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76321809 |
| LOTUS | LTS0165159 |
| wikiData | Q77280736 |