2-[(1S,7S,16R,18R,19R)-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),9,13-pentaen-9-yl]acetic acid
| Internal ID | 9a1ef439-c2e1-4a03-af28-639c012ac573 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[(1S,7S,16R,18R,19R)-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),9,13-pentaen-9-yl]acetic acid |
| SMILES (Canonical) | CC1C2=C(C=C(O1)CC(=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=C(O1)CC(=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/C22H20O10/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/h3,6-7,10-11,23,28-30H,4-5H2,1-2H3,(H,24,25)/t6-,7+,10+,11+,22+/m0/s1 |
| InChI Key | KXKAQNZWMODXGL-MWJKMEIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O10 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,7S,16R,18R,19R)-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),9,13-pentaen-9-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2556d130-7ef6-11ee-adf9-018cfca733d9.jpg "2D Structure of 2-[(1S,7S,16R,18R,19R)-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),9,13-pentaen-9-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8410 | 84.10% |
| Caco-2 | - | 0.7565 | 75.65% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | + | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8021 | 80.21% |
| P-glycoprotein inhibitior | - | 0.7842 | 78.42% |
| P-glycoprotein substrate | - | 0.6452 | 64.52% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.7942 | 79.42% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| 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 | - | 0.6183 | 61.83% |
| 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 | - | 0.8739 | 87.39% |
| 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 | - | 0.6129 | 61.29% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.7365 | 73.65% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8621 | 86.21% |
| Acute Oral Toxicity (c) | I | 0.4079 | 40.79% |
| Estrogen receptor binding | + | 0.7077 | 70.77% |
| Androgen receptor binding | + | 0.6212 | 62.12% |
| Thyroid receptor binding | - | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.8008 | 80.08% |
| Aromatase binding | + | 0.5949 | 59.49% |
| PPAR gamma | + | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 | 97.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.79% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.21% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.11% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.74% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.62% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
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 | 163195093 |
| LOTUS | LTS0114029 |
| wikiData | Q105147372 |