3-Hydroxy-15,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-7,11-dione
| Internal ID | 5bbdf505-ea6d-413e-91bb-f3e70efb4524 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 3-hydroxy-15,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-7,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O5/c1-25-20-12-21(26-2)17-11-14(20)6-8-15(22)4-3-5-18(23)13-7-9-19(24)16(17)10-13/h7,9-12,24H,3-6,8H2,1-2H3 |
| InChI Key | JUEBQBAOJUSWOQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-15,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-7,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-1517-dimethoxytricyclo1231126nonadeca-11724619141815-hexaene-711-dione.jpg "2D Structure of 3-Hydroxy-15,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-7,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8362 | 83.62% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9029 | 90.29% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7323 | 73.23% |
| P-glycoprotein inhibitior | - | 0.5195 | 51.95% |
| P-glycoprotein substrate | - | 0.8515 | 85.15% |
| CYP3A4 substrate | + | 0.5657 | 56.57% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | + | 0.3505 | 35.05% |
| CYP3A4 inhibition | - | 0.6468 | 64.68% |
| CYP2C9 inhibition | - | 0.8087 | 80.87% |
| CYP2C19 inhibition | - | 0.7049 | 70.49% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | + | 0.8968 | 89.68% |
| CYP2C8 inhibition | + | 0.4484 | 44.84% |
| CYP inhibitory promiscuity | - | 0.8506 | 85.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8275 | 82.75% |
| Carcinogenicity (trinary) | Non-required | 0.6615 | 66.15% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.5736 | 57.36% |
| Skin irritation | - | 0.8052 | 80.52% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5893 | 58.93% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.9450 | 94.50% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5829 | 58.29% |
| Acute Oral Toxicity (c) | III | 0.5498 | 54.98% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.8290 | 82.90% |
| Aromatase binding | + | 0.6177 | 61.77% |
| PPAR gamma | + | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 98.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.42% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.44% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.04% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.79% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.73% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.62% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.31% | 93.99% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.86% | 98.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.84% | 93.31% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.16% | 95.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.36% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
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 | 10522074 |
| LOTUS | LTS0003948 |
| wikiData | Q105135174 |