[9-Acetyloxy-5-(1-bromo-2-hydroxyethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate
| Internal ID | af1d99cf-487e-4b94-8307-bfd1ce2505d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [9-acetyloxy-5-(1-bromo-2-hydroxyethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35BrO6/c1-13(27)30-12-24-9-17(24)19(31-14(2)28)10-23(4)16-5-6-22(3,21(25)11-26)8-15(16)18(29)7-20(23)24/h5,15,17-21,26,29H,6-12H2,1-4H3 |
| InChI Key | TVBLRWWHIWDUKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35BrO6 |
| Molecular Weight | 499.40 g/mol |
| Exact Mass | 498.16170 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [9-Acetyloxy-5-(1-bromo-2-hydroxyethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2a1d4100-8196-11ee-ba59-7be60397ba9d.jpg "2D Structure of [9-Acetyloxy-5-(1-bromo-2-hydroxyethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6143 | 61.43% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7479 | 74.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.8737 | 87.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9465 | 94.65% |
| P-glycoprotein inhibitior | - | 0.5162 | 51.62% |
| P-glycoprotein substrate | - | 0.5343 | 53.43% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.7087 | 70.87% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | + | 0.4453 | 44.53% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8780 | 87.80% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7471 | 74.71% |
| Acute Oral Toxicity (c) | III | 0.7206 | 72.06% |
| Estrogen receptor binding | + | 0.7625 | 76.25% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | - | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.5388 | 53.88% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.6381 | 63.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.41% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.11% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.69% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.95% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.35% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.70% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.26% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.03% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.97% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.05% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.54% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162887925 |
| LOTUS | LTS0020390 |
| wikiData | Q105265169 |