(10R,14S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,14-triol
| Internal ID | 4df55378-2de1-41dc-b255-7d7dafb04269 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids |
| IUPAC Name | (10R,14S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,14-triol |
| SMILES (Canonical) | C1CC(CCC2=CC(=C(C=C2)O)OC3=CC=C(C=C3)C(C1)O)O |
| SMILES (Isomeric) | C1C[C@H](CCC2=CC(=C(C=C2)O)OC3=CC=C(C=C3)[C@H](C1)O)O |
| InChI | InChI=1S/C19H22O4/c20-15-2-1-3-17(21)14-6-9-16(10-7-14)23-19-12-13(4-8-15)5-11-18(19)22/h5-7,9-12,15,17,20-22H,1-4,8H2/t15-,17+/m1/s1 |
| InChI Key | RCIAYJYKHJYGJW-WBVHZDCISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (10R,14S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,14-triol](https://plantaedb.com/storage/docs/compounds/2023/11/10r14s-2-oxatricyclo1322137icosa-117357201518-hexaene-41014-triol.jpg "2D Structure of (10R,14S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,14-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.6057 | 60.57% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8228 | 82.28% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7022 | 70.22% |
| P-glycoprotein inhibitior | - | 0.6294 | 62.94% |
| P-glycoprotein substrate | - | 0.9265 | 92.65% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9187 | 91.87% |
| CYP2C9 inhibition | - | 0.8081 | 80.81% |
| CYP2C19 inhibition | - | 0.6577 | 65.77% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.5982 | 59.82% |
| CYP2C8 inhibition | - | 0.6809 | 68.09% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5298 | 52.98% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.5805 | 58.05% |
| Skin irritation | - | 0.6140 | 61.40% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7681 | 76.81% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7427 | 74.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.7615 | 76.15% |
| Estrogen receptor binding | + | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.6998 | 69.98% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.5501 | 55.01% |
| Aromatase binding | + | 0.7741 | 77.41% |
| PPAR gamma | + | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.9069 | 90.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8659 | 86.59% |
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 | 98.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.08% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.06% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.27% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.95% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.32% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.26% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.75% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.71% | 93.99% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.61% | 88.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163024250 |
| LOTUS | LTS0203478 |
| wikiData | Q105233641 |