2-[(1S,7S,9S,10S,16R,18R,19R)-1,3,10,14,19-pentahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid
| Internal ID | 998a507c-0773-4f64-9619-063775ea64db |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[(1S,7S,9S,10S,16R,18R,19R)-1,3,10,14,19-pentahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid |
| SMILES (Canonical) | CC1C2=C(C(C(O1)CC(=O)O)O)C(=O)C3=C(C4=C(C(=C3C2=O)O)C5(C(OC4CC5O)C)O)O |
| SMILES (Isomeric) | C[C@H]1C2=C([C@@H]([C@@H](O1)CC(=O)O)O)C(=O)C3=C(C4=C(C(=C3C2=O)O)[C@]5([C@H](O[C@@H]4C[C@H]5O)C)O)O |
| InChI | InChI=1S/C22H22O11/c1-5-11-13(17(26)8(32-5)4-10(24)25)20(29)14-15(18(11)27)21(30)16-12(19(14)28)7-3-9(23)22(16,31)6(2)33-7/h5-9,17,23,26,28,30-31H,3-4H2,1-2H3,(H,24,25)/t5-,6+,7+,8-,9+,17+,22+/m0/s1 |
| InChI Key | WCEOQCLZGCMUEV-MJDCBFFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,7S,9S,10S,16R,18R,19R)-1,3,10,14,19-pentahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e6448cd0-86a3-11ee-baff-9df55732378f.jpg "2D Structure of 2-[(1S,7S,9S,10S,16R,18R,19R)-1,3,10,14,19-pentahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8410 | 84.10% |
| Caco-2 | - | 0.8172 | 81.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9035 | 90.35% |
| P-glycoprotein inhibitior | - | 0.7203 | 72.03% |
| P-glycoprotein substrate | - | 0.7620 | 76.20% |
| CYP3A4 substrate | + | 0.6214 | 62.14% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8510 | 85.10% |
| CYP2C9 inhibition | - | 0.6226 | 62.26% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.8842 | 88.42% |
| CYP2C8 inhibition | - | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4634 | 46.34% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8545 | 85.45% |
| Skin irritation | - | 0.6414 | 64.14% |
| Skin corrosion | - | 0.8994 | 89.94% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5395 | 53.95% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7365 | 73.65% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7414 | 74.14% |
| Acute Oral Toxicity (c) | I | 0.4079 | 40.79% |
| Estrogen receptor binding | + | 0.6718 | 67.18% |
| Androgen receptor binding | + | 0.6045 | 60.45% |
| Thyroid receptor binding | - | 0.6627 | 66.27% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | + | 0.6214 | 62.14% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.86% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.65% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136863246 |
| LOTUS | LTS0224319 |
| wikiData | Q105301382 |