4,10-Dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one
| Internal ID | 1f8ce770-0d24-4ad4-8b0c-edf450791229 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids |
| IUPAC Name | 4,10-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one |
| SMILES (Canonical) | C1CC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)CC1O)C=C3 |
| SMILES (Isomeric) | C1CC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)CC1O)C=C3 |
| InChI | InChI=1S/C19H20O4/c20-15-6-1-13-3-8-17(9-4-13)23-19-11-14(5-10-18(19)22)2-7-16(21)12-15/h3-5,8-11,16,21-22H,1-2,6-7,12H2 |
| InChI Key | QRHDZGXGCHINRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,10-Dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/410-dihydroxy-2-oxatricyclo1322137icosa-117357201518-hexaen-12-one.jpg "2D Structure of 4,10-Dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.5641 | 56.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.9590 | 95.90% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7808 | 78.08% |
| P-glycoprotein inhibitior | - | 0.6139 | 61.39% |
| P-glycoprotein substrate | - | 0.8945 | 89.45% |
| CYP3A4 substrate | + | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7109 | 71.09% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.7598 | 75.98% |
| CYP2C19 inhibition | - | 0.5857 | 58.57% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | + | 0.5439 | 54.39% |
| CYP2C8 inhibition | - | 0.8092 | 80.92% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.6840 | 68.40% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8008 | 80.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5135 | 51.35% |
| Acute Oral Toxicity (c) | III | 0.7159 | 71.59% |
| Estrogen receptor binding | + | 0.8894 | 88.94% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.6092 | 60.92% |
| Aromatase binding | + | 0.7841 | 78.41% |
| PPAR gamma | + | 0.8429 | 84.29% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 | 99.32% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.87% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.18% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.58% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.27% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.27% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.80% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.35% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57859676 |
| LOTUS | LTS0025293 |
| wikiData | Q105226315 |