(2R,4R,7S,8R,9E,12S)-7,8,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one
| Internal ID | 7803ebe7-4dee-4e17-bf85-04504fe4804c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (2R,4R,7S,8R,9E,12S)-7,8,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one |
| SMILES (Canonical) | CC1CC=CC(C(CCC2C(O2)C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O |
| SMILES (Isomeric) | C[C@H]1C/C=C/[C@H]([C@H](CC[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O |
| InChI | InChI=1S/C18H22O7/c1-9-3-2-4-12(20)13(21)5-6-15-17(25-15)11-7-10(19)8-14(22)16(11)18(23)24-9/h2,4,7-9,12-13,15,17,19-22H,3,5-6H2,1H3/b4-2+/t9-,12+,13-,15+,17+/m0/s1 |
| InChI Key | NIYNEOZUYHJSJS-VWRXRXDESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O7 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2R,4R,7S,8R,9E,12S)-7,8,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7d4ed30-8482-11ee-9dc8-9daa14e07bc5.jpg "2D Structure of (2R,4R,7S,8R,9E,12S)-7,8,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8658 | 86.58% |
| Caco-2 | - | 0.6563 | 65.63% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5450 | 54.50% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.8557 | 85.57% |
| P-glycoprotein inhibitior | - | 0.7675 | 76.75% |
| P-glycoprotein substrate | - | 0.8078 | 80.78% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | + | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.7798 | 77.98% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.8456 | 84.56% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.7390 | 73.90% |
| CYP2C8 inhibition | - | 0.7659 | 76.59% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4871 | 48.71% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.6047 | 60.47% |
| Skin corrosion | - | 0.8839 | 88.39% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5176 | 51.76% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6388 | 63.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6638 | 66.38% |
| Acute Oral Toxicity (c) | III | 0.4194 | 41.94% |
| Estrogen receptor binding | + | 0.7806 | 78.06% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | - | 0.6546 | 65.46% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.6608 | 66.08% |
| PPAR gamma | - | 0.5054 | 50.54% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8717 | 87.17% |
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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.25% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.80% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.39% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.76% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.17% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.14% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.21% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.22% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.03% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.76% | 90.71% |
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 | 16091603 |
| LOTUS | LTS0202563 |
| wikiData | Q105180032 |