2,3-Dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde
| Internal ID | 14a256c4-b3e5-4eb9-b310-b9a569e1469d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (8R,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/t15-,20+,25+/m0/s1 |
| InChI Key | FMJIKKXSIVRJGO-YSANICFGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde |
| (8R,8AS,10AR)-2,3-DIHYDROXY-7,10A-DIMETHYL-8-(3-METHYLBUT-2-EN-1-YL)-9,10-DIOXO-4-(PROPAN-2-YL)-5,8,8A,9,10,10A-HEXAHYDROANTHRACENE-1-CARBALDEHYDE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6050 | 60.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7709 | 77.09% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.7788 | 77.88% |
| OATP1B3 inhibitior | + | 0.8902 | 89.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8021 | 80.21% |
| P-glycoprotein inhibitior | - | 0.6602 | 66.02% |
| P-glycoprotein substrate | - | 0.5858 | 58.58% |
| CYP3A4 substrate | + | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.8787 | 87.87% |
| CYP2C9 inhibition | + | 0.5289 | 52.89% |
| CYP2C19 inhibition | - | 0.5291 | 52.91% |
| CYP2D6 inhibition | - | 0.8593 | 85.93% |
| CYP1A2 inhibition | + | 0.7211 | 72.11% |
| CYP2C8 inhibition | - | 0.6187 | 61.87% |
| CYP inhibitory promiscuity | - | 0.5953 | 59.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.6514 | 65.14% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6151 | 61.51% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6963 | 69.63% |
| skin sensitisation | + | 0.4850 | 48.50% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5439 | 54.39% |
| Acute Oral Toxicity (c) | III | 0.6785 | 67.85% |
| Estrogen receptor binding | + | 0.5624 | 56.24% |
| Androgen receptor binding | + | 0.6076 | 60.76% |
| Thyroid receptor binding | + | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.8147 | 81.47% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8287 | 82.87% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.02% | 90.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.02% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.85% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.44% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.54% | 85.30% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.67% | 83.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.55% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.11% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.96% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
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 | 6455001 |
| LOTUS | LTS0262175 |
| wikiData | Q82970496 |