1,8-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-6-methylanthracene-9,10-dione
| Internal ID | 9b7db4df-d49c-403f-a24d-081fac496c03 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O6/c1-9(2)16(23)8-26-11-6-13-18(15(22)7-11)20(25)17-12(19(13)24)4-10(3)5-14(17)21/h4-7,16,21-23H,1,8H2,2-3H3/t16-/m1/s1 |
| InChI Key | BKCGNJDWDKBYRH-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1,8-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-6-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/18-dihydroxy-3-2s-2-hydroxy-3-methylbut-3-enoxy-6-methylanthracene-910-dione.jpg "2D Structure of 1,8-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-6-methylanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5253 | 52.53% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7629 | 76.29% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | - | 0.7062 | 70.62% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | + | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7922 | 79.22% |
| CYP3A4 inhibition | + | 0.5643 | 56.43% |
| CYP2C9 inhibition | + | 0.7467 | 74.67% |
| CYP2C19 inhibition | + | 0.7820 | 78.20% |
| CYP2D6 inhibition | + | 0.5502 | 55.02% |
| CYP1A2 inhibition | + | 0.8784 | 87.84% |
| CYP2C8 inhibition | - | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | + | 0.5520 | 55.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.7203 | 72.03% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.5669 | 56.69% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5720 | 57.20% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | + | 0.4759 | 47.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.6148 | 61.48% |
| Thyroid receptor binding | - | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.8846 | 88.46% |
| Aromatase binding | + | 0.7065 | 70.65% |
| PPAR gamma | + | 0.8388 | 83.88% |
| Honey bee toxicity | - | 0.7885 | 78.85% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.35% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.80% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.20% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.28% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.51% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.25% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.19% | 92.68% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.43% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.14% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.15% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.25% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.66% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
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 | 163047980 |
| LOTUS | LTS0110711 |
| wikiData | Q104937505 |