(12R)-12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione
| Internal ID | 6c033c58-ce7f-4994-a5bb-8430dac2b239 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (12R)-12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O6/c1-26-20-18(24)14-6-4-3-5-13(22)9-7-12-8-10-16(23)15(11-12)17(14)19(25)21(20)27-2/h8,10-11,13,22-23H,3-7,9H2,1-2H3/t13-/m1/s1 |
| InChI Key | BYPFMKISMDPPHB-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (12R)-12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/de3d6fa0-853f-11ee-8d8d-756c6c185e43.jpg "2D Structure of (12R)-12,18-dihydroxy-4,5-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2(7),4,15(19),16-pentaene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.6410 | 64.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8733 | 87.33% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein inhibitior | - | 0.5645 | 56.45% |
| P-glycoprotein substrate | - | 0.7877 | 78.77% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7948 | 79.48% |
| CYP3A4 inhibition | - | 0.7135 | 71.35% |
| CYP2C9 inhibition | - | 0.6717 | 67.17% |
| CYP2C19 inhibition | - | 0.5361 | 53.61% |
| CYP2D6 inhibition | - | 0.7531 | 75.31% |
| CYP1A2 inhibition | + | 0.8982 | 89.82% |
| CYP2C8 inhibition | - | 0.7257 | 72.57% |
| CYP inhibitory promiscuity | - | 0.7925 | 79.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6386 | 63.86% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8156 | 81.56% |
| Skin irritation | - | 0.7020 | 70.20% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5999 | 59.99% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8175 | 81.75% |
| Acute Oral Toxicity (c) | III | 0.3574 | 35.74% |
| Estrogen receptor binding | + | 0.8091 | 80.91% |
| Androgen receptor binding | + | 0.8262 | 82.62% |
| Thyroid receptor binding | + | 0.5319 | 53.19% |
| Glucocorticoid receptor binding | + | 0.8664 | 86.64% |
| Aromatase binding | - | 0.4859 | 48.59% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 98.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.90% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.52% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.25% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.09% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.84% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.56% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.84% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.66% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.62% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.85% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.54% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.49% | 92.88% |
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 | 162932227 |
| LOTUS | LTS0004235 |
| wikiData | Q104949669 |