[(2R)-2-[(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
| Internal ID | e14fb3ab-68c8-4dfc-8419-2dada6daf8df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R)-2-[(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C1(CC=C2C(C1)C(CC3C2(CC(C4C3(C4)C)OC(=O)C)C)OC(=O)C)C)Br |
| SMILES (Isomeric) | CC(=O)OC[C@@H]([C@]1(CC=C2[C@@H](C1)[C@@H](C[C@H]3[C@]2(C[C@H]([C@H]4[C@@]3(C4)C)OC(=O)C)C)OC(=O)C)C)Br |
| InChI | InChI=1S/C26H37BrO6/c1-14(28)31-13-23(27)24(4)8-7-18-17(10-24)20(32-15(2)29)9-22-25(5)11-19(25)21(33-16(3)30)12-26(18,22)6/h7,17,19-23H,8-13H2,1-6H3/t17-,19+,20-,21-,22-,23+,24+,25+,26+/m1/s1 |
| InChI Key | RVZCESAYICJWCU-CBZGGGALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37BrO6 |
| Molecular Weight | 525.50 g/mol |
| Exact Mass | 524.17735 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dc4b64b0-8656-11ee-bd58-e9ab042f8952.jpg "2D Structure of [(2R)-2-[(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.6655 | 66.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7202 | 72.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | + | 0.7087 | 70.87% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.8276 | 82.76% |
| CYP2C9 inhibition | - | 0.6856 | 68.56% |
| CYP2C19 inhibition | - | 0.8124 | 81.24% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.7642 | 76.42% |
| CYP2C8 inhibition | - | 0.5668 | 56.68% |
| CYP inhibitory promiscuity | - | 0.7841 | 78.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7959 | 79.59% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4341 | 43.41% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6984 | 69.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7967 | 79.67% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | + | 0.7398 | 73.98% |
| Androgen receptor binding | + | 0.6137 | 61.37% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7339 | 73.39% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.5989 | 59.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.99% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.25% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.17% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.92% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.37% | 95.93% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.37% | 92.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162946818 |
| LOTUS | LTS0222420 |
| wikiData | Q105246395 |