(12S)-4,12-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one
| Internal ID | a86de1ef-80c9-4172-88b5-cff8b6d5e643 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids |
| IUPAC Name | (12S)-4,12-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one |
| SMILES (Canonical) | C1CC(CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)C(=O)C1)O)O |
| SMILES (Isomeric) | C1C[C@@H](CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)C(=O)C1)O)O |
| InChI | InChI=1S/C19H20O4/c20-15-2-1-3-17(21)14-7-11-18(22)19(12-14)23-16-9-5-13(4-8-15)6-10-16/h5-7,9-12,15,20,22H,1-4,8H2/t15-/m0/s1 |
| InChI Key | CEXYRWKADWHPNI-HNNXBMFYSA-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 | 3.30 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (12S)-4,12-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/12s-412-dihydroxy-2-oxatricyclo1322137icosa-117357201518-hexaen-8-one.jpg "2D Structure of (12S)-4,12-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | - | 0.5954 | 59.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8659 | 86.59% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein substrate | - | 0.9281 | 92.81% |
| CYP3A4 substrate | + | 0.5172 | 51.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7421 | 74.21% |
| CYP3A4 inhibition | - | 0.8497 | 84.97% |
| CYP2C9 inhibition | - | 0.7847 | 78.47% |
| CYP2C19 inhibition | - | 0.6139 | 61.39% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.9131 | 91.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5786 | 57.86% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.6153 | 61.53% |
| Skin irritation | - | 0.6353 | 63.53% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4266 | 42.66% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.7522 | 75.22% |
| Estrogen receptor binding | + | 0.8919 | 89.19% |
| Androgen receptor binding | + | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | + | 0.7330 | 73.30% |
| Aromatase binding | + | 0.8235 | 82.35% |
| PPAR gamma | + | 0.8119 | 81.19% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9008 | 90.08% |
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 | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.08% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.59% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.96% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.48% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.66% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.18% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.76% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.08% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.79% | 96.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.73% | 93.40% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.26% | 83.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.62% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.17% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.12% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163000433 |
| LOTUS | LTS0184601 |
| wikiData | Q104956198 |