(2R,3E,7E,11Z)-4,8,12-trimethylbicyclo[12.2.2]octadeca-1(17),3,7,11,14(18),15-hexaene-2,15,17-triol
| Internal ID | 36023a08-953e-4210-b516-4a0cb2433c66 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2R,3E,7E,11Z)-4,8,12-trimethylbicyclo[12.2.2]octadeca-1(17),3,7,11,14(18),15-hexaene-2,15,17-triol |
| SMILES (Canonical) | CC1=CCCC(=CC(C2=C(C=C(CC(=CCC1)C)C(=C2)O)O)O)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H](C2=C(C=C(C/C(=C\CC1)/C)C(=C2)O)O)O)/C |
| InChI | InChI=1S/C21H28O3/c1-14-6-4-8-15(2)10-17-12-21(24)18(13-19(17)22)20(23)11-16(3)9-5-7-14/h7-8,11-13,20,22-24H,4-6,9-10H2,1-3H3/b14-7+,15-8-,16-11+/t20-/m1/s1 |
| InChI Key | HVZGTYJQAXSGCR-CVVYGQJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2R,3E,7E,11Z)-4,8,12-trimethylbicyclo[12.2.2]octadeca-1(17),3,7,11,14(18),15-hexaene-2,15,17-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3e7e11z-4812-trimethylbicyclo1222octadeca-1173711141815-hexaene-21517-triol.jpg "2D Structure of (2R,3E,7E,11Z)-4,8,12-trimethylbicyclo[12.2.2]octadeca-1(17),3,7,11,14(18),15-hexaene-2,15,17-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein inhibitior | - | 0.6911 | 69.11% |
| P-glycoprotein substrate | - | 0.8526 | 85.26% |
| CYP3A4 substrate | + | 0.5406 | 54.06% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.6634 | 66.34% |
| CYP3A4 inhibition | + | 0.6562 | 65.62% |
| CYP2C9 inhibition | - | 0.5252 | 52.52% |
| CYP2C19 inhibition | - | 0.5094 | 50.94% |
| CYP2D6 inhibition | - | 0.7938 | 79.38% |
| CYP1A2 inhibition | + | 0.7939 | 79.39% |
| CYP2C8 inhibition | - | 0.7584 | 75.84% |
| CYP inhibitory promiscuity | + | 0.5278 | 52.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8434 | 84.34% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9510 | 95.10% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | - | 0.5432 | 54.32% |
| Skin corrosion | - | 0.8545 | 85.45% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3675 | 36.75% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | + | 0.5517 | 55.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7928 | 79.28% |
| Acute Oral Toxicity (c) | III | 0.5727 | 57.27% |
| Estrogen receptor binding | + | 0.5809 | 58.09% |
| Androgen receptor binding | - | 0.6365 | 63.65% |
| Thyroid receptor binding | + | 0.6729 | 67.29% |
| Glucocorticoid receptor binding | + | 0.5939 | 59.39% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | + | 0.8542 | 85.42% |
| Honey bee toxicity | - | 0.8885 | 88.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 95.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.08% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.86% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.34% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.71% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.26% | 95.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.69% | 96.42% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.41% | 91.79% |
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 | 21672209 |
| LOTUS | LTS0275078 |
| wikiData | Q105034562 |