3-Demethyl-3-(2-hydroxypropyl)-skyrin
| Internal ID | 65bba9f1-7e5f-4e87-9257-a336ef47d17d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,4,5-trihydroxy-7-methyl-1-[2,4,5-trihydroxy-7-(2-hydroxypropyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)CC(C)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)CC(C)O)O)O |
| InChI | InChI=1S/C32H22O11/c1-10-3-13-21(15(34)4-10)31(42)25-19(38)8-17(36)23(27(25)29(13)40)24-18(37)9-20(39)26-28(24)30(41)14-6-12(5-11(2)33)7-16(35)22(14)32(26)43/h3-4,6-9,11,33-39H,5H2,1-2H3 |
| InChI Key | NHRYUYZIVBLLQA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H22O11 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| 2,4,5-trihydroxy-7-methyl-1-[2,4,5-trihydroxy-7-(2-hydroxypropyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione |
| 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-(2-hydroxypropyl)-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione |
| RefChem:93657 |
| CHEMBL4532751 |
| CHEBI:217804 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.8431 | 84.31% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | + | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9033 | 90.33% |
| P-glycoprotein inhibitior | + | 0.5969 | 59.69% |
| P-glycoprotein substrate | - | 0.8805 | 88.05% |
| CYP3A4 substrate | - | 0.5359 | 53.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7712 | 77.12% |
| CYP3A4 inhibition | + | 0.5176 | 51.76% |
| CYP2C9 inhibition | + | 0.5219 | 52.19% |
| CYP2C19 inhibition | - | 0.6692 | 66.92% |
| CYP2D6 inhibition | - | 0.6748 | 67.48% |
| CYP1A2 inhibition | + | 0.6497 | 64.97% |
| CYP2C8 inhibition | - | 0.9037 | 90.37% |
| CYP inhibitory promiscuity | - | 0.5816 | 58.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8120 | 81.20% |
| Skin irritation | - | 0.7172 | 71.72% |
| Skin corrosion | - | 0.8803 | 88.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8871 | 88.71% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | + | 0.6175 | 61.75% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5684 | 56.84% |
| Acute Oral Toxicity (c) | III | 0.5487 | 54.87% |
| Estrogen receptor binding | + | 0.7653 | 76.53% |
| Androgen receptor binding | + | 0.6571 | 65.71% |
| Thyroid receptor binding | - | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.6636 | 66.36% |
| Aromatase binding | - | 0.6407 | 64.07% |
| PPAR gamma | + | 0.7381 | 73.81% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.23% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.36% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.82% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.66% | 96.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.53% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.70% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.69% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
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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| There are no matching plants. |
| PubChem | 139587426 |
| LOTUS | LTS0087257 |
| wikiData | Q77565769 |