Alterporriol A
| Internal ID | 45e772b1-0f54-440f-baeb-3003c2a58251 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1 |
| InChI Key | YHXUFRJJYFYRSH-BVEPWEIPSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C32H26O13 |
| Molecular Weight | 618.50 g/mol |
| Exact Mass | 618.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| 113531-87-6 |
| alterporriol A/B |
| 4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione |
| CHEMBL552546 |
| DTXSID70921096 |
| (1,1'-Bianthracene)-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, stereoisomer |
| 4,4',5,6,6',7,8-Heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,6,7,8-tetrahydro[1,1'-bianthracene]-9,9',10,10'-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.8351 | 83.51% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7758 | 77.58% |
| OATP2B1 inhibitior | - | 0.5639 | 56.39% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9116 | 91.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9355 | 93.55% |
| P-glycoprotein inhibitior | + | 0.6352 | 63.52% |
| P-glycoprotein substrate | - | 0.7569 | 75.69% |
| CYP3A4 substrate | + | 0.6162 | 61.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.6731 | 67.31% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | + | 0.5183 | 51.83% |
| CYP2C8 inhibition | - | 0.6121 | 61.21% |
| CYP inhibitory promiscuity | + | 0.5532 | 55.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9197 | 91.97% |
| Carcinogenicity (trinary) | Non-required | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8784 | 87.84% |
| Skin irritation | - | 0.7194 | 71.94% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5743 | 57.43% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.7721 | 77.21% |
| Androgen receptor binding | + | 0.6844 | 68.44% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6878 | 68.78% |
| Aromatase binding | + | 0.5213 | 52.13% |
| PPAR gamma | + | 0.7020 | 70.20% |
| Honey bee toxicity | - | 0.8085 | 80.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 96.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.96% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.72% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.44% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.19% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.80% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.64% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.28% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.97% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.05% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163910 |
| LOTUS | LTS0252007 |
| wikiData | Q82893841 |