(4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaene-13,20-dione
| Internal ID | f05ec581-e44e-4664-a429-8cfc6ea7627d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaene-13,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10O7/c19-8-1-2-9(20)14-13(8)15(21)7-5-10-11(16(22)12(7)17(14)23)6-3-4-24-18(6)25-10/h1-6,18-20,22H/t6-,18+/m0/s1 |
| InChI Key | ZEPZMIOHDIWNQM-AHGSNSTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H10O7 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaene-13,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0ada4850-7ff3-11ee-b535-6374775a2f8d.jpg "2D Structure of (4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaene-13,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.8935 | 89.35% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.6981 | 69.81% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8155 | 81.55% |
| P-glycoprotein inhibitior | - | 0.6825 | 68.25% |
| P-glycoprotein substrate | - | 0.9071 | 90.71% |
| CYP3A4 substrate | - | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.6676 | 66.76% |
| CYP2C9 inhibition | + | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.5625 | 56.25% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | - | 0.5627 | 56.27% |
| CYP2C8 inhibition | - | 0.7035 | 70.35% |
| CYP inhibitory promiscuity | - | 0.6213 | 62.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4163 | 41.63% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.8042 | 80.42% |
| Skin irritation | + | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8474 | 84.74% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7124 | 71.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | II | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.7530 | 75.30% |
| Androgen receptor binding | + | 0.6555 | 65.55% |
| Thyroid receptor binding | - | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | + | 0.7593 | 75.93% |
| Aromatase binding | + | 0.5328 | 53.28% |
| PPAR gamma | + | 0.7519 | 75.19% |
| Honey bee toxicity | - | 0.8716 | 87.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.06% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.77% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.13% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.23% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 84.48% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.46% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.72% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.70% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 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 | 162928594 |
| LOTUS | LTS0114077 |
| wikiData | Q105373508 |