[(1S,4S,5R,6R,10S)-4-hydroxy-13-methoxy-5-methyl-3,11,18-trioxo-6-pentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaenyl] acetate
| Internal ID | 800db1e2-8755-4157-9a12-caf55172c173 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | [(1S,4S,5R,6R,10S)-4-hydroxy-13-methoxy-5-methyl-3,11,18-trioxo-6-pentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaenyl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C2=C(C1OC(=O)C)C=CC34C2(C3)C(=O)C5=C(C4=O)C(=CC=C5)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)C2=C([C@@H]1OC(=O)C)C=C[C@]34[C@]2(C3)C(=O)C5=C(C4=O)C(=CC=C5)OC)O |
| InChI | InChI=1S/C23H20O7/c1-10-17(25)18(26)16-13(19(10)30-11(2)24)7-8-22-9-23(16,22)20(27)12-5-4-6-14(29-3)15(12)21(22)28/h4-8,10,17,19,25H,9H2,1-3H3/t10-,17+,19-,22+,23+/m1/s1 |
| InChI Key | IABFCFVKJYQRCS-RHMQDPDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O7 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5R,6R,10S)-4-hydroxy-13-methoxy-5-methyl-3,11,18-trioxo-6-pentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/20f12b60-854b-11ee-9fbb-57d80fca66f7.jpg "2D Structure of [(1S,4S,5R,6R,10S)-4-hydroxy-13-methoxy-5-methyl-3,11,18-trioxo-6-pentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5491 | 54.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9148 | 91.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7905 | 79.05% |
| P-glycoprotein inhibitior | + | 0.5743 | 57.43% |
| P-glycoprotein substrate | + | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.7178 | 71.78% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.7035 | 70.35% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.6581 | 65.81% |
| CYP2C8 inhibition | + | 0.5179 | 51.79% |
| CYP inhibitory promiscuity | - | 0.7111 | 71.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9035 | 90.35% |
| Carcinogenicity (trinary) | Non-required | 0.4455 | 44.55% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.6443 | 64.43% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7515 | 75.15% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5272 | 52.72% |
| skin sensitisation | - | 0.7524 | 75.24% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | II | 0.3880 | 38.80% |
| Estrogen receptor binding | + | 0.7166 | 71.66% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | - | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.7176 | 71.76% |
| Aromatase binding | - | 0.6308 | 63.08% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.14% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.65% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.40% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.41% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.47% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.06% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.09% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104374 |
| LOTUS | LTS0029361 |
| wikiData | Q105035999 |