1,3,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-6-methoxyanthracene-9,10-dione
| Internal ID | 769f611b-7ae7-4ba8-a5ae-8a9818b9d380 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-6-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O7/c1-3-4-5-6-13(22)18-15(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(28-2)8-14(16)23/h7-9,13,22-24,27H,3-6H2,1-2H3/t13-/m0/s1 |
| InChI Key | ZWFWVRGWGWHKBK-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1,3,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-6-methoxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/138-trihydroxy-2-1s-1-hydroxyhexyl-6-methoxyanthracene-910-dione.jpg "2D Structure of 1,3,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-6-methoxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.8975 | 89.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.6171 | 61.71% |
| P-glycoprotein inhibitior | - | 0.6487 | 64.87% |
| P-glycoprotein substrate | - | 0.7243 | 72.43% |
| CYP3A4 substrate | + | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7430 | 74.30% |
| CYP3A4 inhibition | + | 0.5839 | 58.39% |
| CYP2C9 inhibition | - | 0.8051 | 80.51% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8029 | 80.29% |
| CYP1A2 inhibition | + | 0.7066 | 70.66% |
| CYP2C8 inhibition | - | 0.6166 | 61.66% |
| CYP inhibitory promiscuity | - | 0.6552 | 65.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7207 | 72.07% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.6134 | 61.34% |
| Skin irritation | - | 0.7319 | 73.19% |
| Skin corrosion | - | 0.8825 | 88.25% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5285 | 52.85% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5542 | 55.42% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | + | 0.8519 | 85.19% |
| Androgen receptor binding | + | 0.6388 | 63.88% |
| Thyroid receptor binding | + | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.8576 | 85.76% |
| Aromatase binding | + | 0.6185 | 61.85% |
| PPAR gamma | + | 0.7903 | 79.03% |
| Honey bee toxicity | - | 0.9364 | 93.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5328 | 53.28% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.52% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.18% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.69% | 92.68% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.52% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.39% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.29% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.23% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.36% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.11% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.96% | 93.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.71% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.20% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.21% | 90.00% |
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 | 70684688 |
| LOTUS | LTS0186781 |
| wikiData | Q105384898 |