[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
| Internal ID | d105d1f9-28dc-4833-931d-ac802042362a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O6/c1-17(2)15-22-16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-23-24(30)26(32)28(22,34-21(6)29)27(33)25(23)31/h9,12-13,15,22,30H,7-8,10-11,14,16H2,1-6H3/t22-,28+/m0/s1 |
| InChI Key | BFLVHVWVDWTKSG-RBISFHTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a3d2d150-82cd-11ee-961d-151ba8d2a188.jpg "2D Structure of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8791 | 87.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9334 | 93.34% |
| OATP1B3 inhibitior | - | 0.2560 | 25.60% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7954 | 79.54% |
| P-glycoprotein substrate | - | 0.7607 | 76.07% |
| CYP3A4 substrate | + | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 0.7883 | 78.83% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | - | 0.8592 | 85.92% |
| CYP2C9 inhibition | - | 0.6920 | 69.20% |
| CYP2C19 inhibition | - | 0.8432 | 84.32% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.6431 | 64.31% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9082 | 90.82% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | + | 0.5418 | 54.18% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.7282 | 72.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5476 | 54.76% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6586 | 65.86% |
| skin sensitisation | - | 0.5612 | 56.12% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.5317 | 53.17% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.5934 | 59.34% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.7971 | 79.71% |
| Aromatase binding | + | 0.5394 | 53.94% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.6705 | 67.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6056 | 60.56% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 96.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.13% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.43% | 85.14% |
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 | 162896373 |
| LOTUS | LTS0217902 |
| wikiData | Q104934421 |