2-(1,3,14,19-Tetrahydroxy-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 | 1b62dd63-cfe4-494c-ad7f-3516f345e165 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-(1,3,14,19-tetrahydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25) |
| InChI Key | YJRUVYZQSJVSCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-(1,3,14,19-Tetrahydroxy-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/fb08c8f0-8644-11ee-b48b-691142eca2ef.jpg "2D Structure of 2-(1,3,14,19-Tetrahydroxy-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 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | - | 0.7647 | 76.47% |
| P-glycoprotein substrate | - | 0.6707 | 67.07% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| 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 | - | 0.7110 | 71.10% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4634 | 46.34% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8536 | 85.36% |
| Skin irritation | - | 0.6414 | 64.14% |
| Skin corrosion | - | 0.8994 | 89.94% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5366 | 53.66% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| 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 | - | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | I | 0.4079 | 40.79% |
| Estrogen receptor binding | + | 0.7239 | 72.39% |
| Androgen receptor binding | + | 0.6208 | 62.08% |
| Thyroid receptor binding | - | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.12% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.08% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.25% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.11% | 96.37% |
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 | 135554553 |
| LOTUS | LTS0156391 |
| wikiData | Q105349436 |