[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-yl] acetate
| Internal ID | afe61819-7556-498d-bf47-357fd3c3d92a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35BrO6/c1-13(28)30-18-7-20-23(4,10-19(31-14(2)29)17-9-24(17,20)12-27)16-5-6-22(3,8-15(16)18)21(25)11-26/h5,15,17-21,26-27H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21+,22+,23+,24-/m1/s1 |
| InChI Key | HKTCVTHSVAMYIY-RCOZCXGLSA-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 [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/94622580-82e2-11ee-bc7f-fbbec4e3c7b5.jpg "2D Structure of [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6231 | 62.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.8577 | 85.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9232 | 92.32% |
| P-glycoprotein inhibitior | - | 0.6310 | 63.10% |
| P-glycoprotein substrate | - | 0.6112 | 61.12% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.7507 | 75.07% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7558 | 75.58% |
| CYP2C8 inhibition | + | 0.4608 | 46.08% |
| CYP inhibitory promiscuity | - | 0.8442 | 84.42% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8780 | 87.80% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7029 | 70.29% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5595 | 55.95% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7643 | 76.43% |
| Acute Oral Toxicity (c) | III | 0.6891 | 68.91% |
| Estrogen receptor binding | + | 0.7636 | 76.36% |
| Androgen receptor binding | + | 0.6253 | 62.53% |
| Thyroid receptor binding | - | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.5922 | 59.22% |
| Honey bee toxicity | - | 0.6061 | 60.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.16% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.36% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.76% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.12% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.89% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.89% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.79% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.78% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.75% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.19% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14891073 |
| LOTUS | LTS0103711 |
| wikiData | Q105029960 |