(12R)-12,18-dihydroxy-3,5-dimethoxytricyclo[13.3.1.12,6]icosa-1(18),2,5,15(19),16-pentaene-4,20-dione
| Internal ID | 8bda75b0-3e6b-4889-bc39-d52164521216 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (12R)-12,18-dihydroxy-3,5-dimethoxytricyclo[13.3.1.12,6]icosa-1(18),2,5,15(19),16-pentaene-4,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O6/c1-27-21-15-7-5-3-4-6-14(23)10-8-13-9-11-17(24)16(12-13)18(19(15)25)22(28-2)20(21)26/h9,11-12,14,23-24H,3-8,10H2,1-2H3/t14-/m1/s1 |
| InChI Key | JVNMAWOIOBZQLC-CQSZACIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (12R)-12,18-dihydroxy-3,5-dimethoxytricyclo[13.3.1.12,6]icosa-1(18),2,5,15(19),16-pentaene-4,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d6695820-8418-11ee-a7ae-f9eadc013718.jpg "2D Structure of (12R)-12,18-dihydroxy-3,5-dimethoxytricyclo[13.3.1.12,6]icosa-1(18),2,5,15(19),16-pentaene-4,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5245 | 52.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8729 | 87.29% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9371 | 93.71% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7929 | 79.29% |
| BSEP inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | - | 0.6026 | 60.26% |
| P-glycoprotein substrate | - | 0.7825 | 78.25% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7821 | 78.21% |
| CYP3A4 inhibition | - | 0.7265 | 72.65% |
| CYP2C9 inhibition | - | 0.7100 | 71.00% |
| CYP2C19 inhibition | - | 0.6012 | 60.12% |
| CYP2D6 inhibition | - | 0.8131 | 81.31% |
| CYP1A2 inhibition | + | 0.8737 | 87.37% |
| CYP2C8 inhibition | - | 0.5995 | 59.95% |
| CYP inhibitory promiscuity | - | 0.7980 | 79.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8632 | 86.32% |
| Skin irritation | - | 0.6889 | 68.89% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5609 | 56.09% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.3452 | 34.52% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.8344 | 83.44% |
| Thyroid receptor binding | - | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | - | 0.5290 | 52.90% |
| PPAR gamma | + | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.68% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.45% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.33% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.89% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.21% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.05% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.62% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.41% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.85% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.56% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.42% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.04% | 82.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.44% | 99.18% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.38% | 100.00% |
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 | 162984116 |
| LOTUS | LTS0261052 |
| wikiData | Q105135862 |