10,16,18-Trihydroxy-3,5-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14(19),15,17-hexaene-13,20-dione
| Internal ID | 598bc71d-9ec1-4f9d-93e8-e46a6b7de223 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 10,16,18-trihydroxy-3,5-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14(19),15,17-hexaene-13,20-dione |
| SMILES (Canonical) | C1COC2C1C3=C(C=C4C(=C3O2)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| SMILES (Isomeric) | C1COC2C1C3=C(C=C4C(=C3O2)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| InChI | InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(23)14-9(15(8)22)5-11(21)13-7-1-2-24-18(7)25-17(13)14/h3-5,7,18-21H,1-2H2 |
| InChI Key | LOJIMYUULYNTHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,16,18-Trihydroxy-3,5-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14(19),15,17-hexaene-13,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/233102d0-8613-11ee-b039-ad2d1468f7ff.jpg "2D Structure of 10,16,18-Trihydroxy-3,5-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14(19),15,17-hexaene-13,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9064 | 90.64% |
| Caco-2 | - | 0.7225 | 72.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8448 | 84.48% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8349 | 83.49% |
| P-glycoprotein inhibitior | - | 0.7544 | 75.44% |
| P-glycoprotein substrate | - | 0.8445 | 84.45% |
| CYP3A4 substrate | + | 0.5913 | 59.13% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8057 | 80.57% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | + | 0.6796 | 67.96% |
| CYP2C19 inhibition | - | 0.6043 | 60.43% |
| CYP2D6 inhibition | - | 0.7925 | 79.25% |
| CYP1A2 inhibition | - | 0.5771 | 57.71% |
| CYP2C8 inhibition | + | 0.4585 | 45.85% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | + | 0.6723 | 67.23% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7949 | 79.49% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | + | 0.6354 | 63.54% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6727 | 67.27% |
| Acute Oral Toxicity (c) | III | 0.3555 | 35.55% |
| Estrogen receptor binding | + | 0.8497 | 84.97% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | - | 0.5770 | 57.70% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.6555 | 65.55% |
| PPAR gamma | + | 0.7708 | 77.08% |
| Honey bee toxicity | - | 0.7270 | 72.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8814 | 88.14% |
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 | 97.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.47% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.44% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.36% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.36% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.56% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.98% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.00% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.17% | 95.93% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.61% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.94% | 99.15% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.34% | 82.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.30% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.70% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.51% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.35% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.74% | 96.11% |
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 | 162892525 |
| LOTUS | LTS0168271 |
| wikiData | Q104171161 |