[2-Bromo-2-(3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)ethyl] acetate
| Internal ID | 04961f01-3806-4e87-a716-3e50b22e7e11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2-bromo-2-(3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)ethyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C1(CC=C2C(C1)C(CC3C2(CCC4C3(C4)C)C)O)C)Br |
| SMILES (Isomeric) | CC(=O)OCC(C1(CC=C2C(C1)C(CC3C2(CCC4C3(C4)C)C)O)C)Br |
| InChI | InChI=1S/C22H33BrO3/c1-13(24)26-12-19(23)20(2)7-6-16-15(11-20)17(25)9-18-21(16,3)8-5-14-10-22(14,18)4/h6,14-15,17-19,25H,5,7-12H2,1-4H3 |
| InChI Key | TVPGLKMZPNMCDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33BrO3 |
| Molecular Weight | 425.40 g/mol |
| Exact Mass | 424.16131 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2-Bromo-2-(3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f806f00-8690-11ee-b541-fd12379a6724.jpg "2D Structure of [2-Bromo-2-(3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)ethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5126 | 51.26% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7659 | 76.59% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8311 | 83.11% |
| P-glycoprotein inhibitior | - | 0.6851 | 68.51% |
| P-glycoprotein substrate | - | 0.6562 | 65.62% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.6035 | 60.35% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.8186 | 81.86% |
| CYP2C8 inhibition | - | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | - | 0.8982 | 89.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8946 | 89.46% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.6837 | 68.37% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5276 | 52.76% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.7012 | 70.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8251 | 82.51% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | + | 0.7071 | 70.71% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.5944 | 59.44% |
| PPAR gamma | - | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.7492 | 74.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.26% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.34% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.83% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.85% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.89% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75033592 |
| LOTUS | LTS0262296 |
| wikiData | Q105265456 |