1,5-Dihydroxy-3,7-dimethyl-2-(1,4,5,8-tetrahydroxy-9,10-dioxo-1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)anthracene-9,10-dione
| Internal ID | 4ff3a7f7-d6af-4566-afe3-ce019b838bea |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,5-dihydroxy-3,7-dimethyl-2-(1,4,5,8-tetrahydroxy-9,10-dioxo-1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O10/c1-9-5-11-19(16(33)6-9)25(35)12-7-10(2)18(28(38)20(12)26(11)36)13-8-17(34)23-24(27(13)37)30(40)22-15(32)4-3-14(31)21(22)29(23)39/h5-7,13-15,17,27,31-34,37-38H,3-4,8H2,1-2H3 |
| InChI Key | LOFFATGNDCRNKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O10 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9140 | 91.40% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | - | 0.4594 | 45.94% |
| P-glycoprotein substrate | - | 0.7824 | 78.24% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8211 | 82.11% |
| CYP3A4 inhibition | - | 0.7682 | 76.82% |
| CYP2C9 inhibition | + | 0.6286 | 62.86% |
| CYP2C19 inhibition | - | 0.6707 | 67.07% |
| CYP2D6 inhibition | - | 0.7874 | 78.74% |
| CYP1A2 inhibition | + | 0.7605 | 76.05% |
| CYP2C8 inhibition | - | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.5894 | 58.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.5318 | 53.18% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5172 | 51.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7107 | 71.07% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7323 | 73.23% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | III | 0.4041 | 40.41% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.7088 | 70.88% |
| Thyroid receptor binding | - | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | + | 0.5240 | 52.40% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.08% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.91% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.83% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.89% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.33% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.76% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.53% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.49% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.10% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.08% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.62% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.50% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.33% | 91.76% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.79% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.46% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.27% | 91.19% |
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 | 74376615 |
| LOTUS | LTS0032886 |
| wikiData | Q104171155 |