[(1S,4S,4aS,7R,8aS)-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
| Internal ID | bdb41870-c82f-4d4d-b0a9-481111745aa6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4S,4aS,7R,8aS)-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37BrO5/c1-9-24(8,28)20(30-16(4)27)13-17-14(2)12-18(29-15(3)26)21-22(5,6)19(25)10-11-23(17,21)7/h9,17-21,28H,1-2,10-13H2,3-8H3/t17-,18-,19+,20?,21+,23-,24?/m0/s1 |
| InChI Key | HPFWMQVWLKRZSO-ULDUZWPPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H37BrO5 |
| Molecular Weight | 485.50 g/mol |
| Exact Mass | 484.18244 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,4aS,7R,8aS)-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4101c9e0-84a0-11ee-b1ff-bd62c3ef1664.jpg "2D Structure of [(1S,4S,4aS,7R,8aS)-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.6017 | 60.17% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8222 | 82.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.7894 | 78.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5634 | 56.34% |
| P-glycoprotein inhibitior | - | 0.5114 | 51.14% |
| P-glycoprotein substrate | - | 0.6410 | 64.10% |
| CYP3A4 substrate | + | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.6458 | 64.58% |
| CYP2C9 inhibition | - | 0.7573 | 75.73% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8978 | 89.78% |
| CYP2C8 inhibition | + | 0.4927 | 49.27% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9203 | 92.03% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9146 | 91.46% |
| Skin irritation | - | 0.5502 | 55.02% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4299 | 42.99% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.6845 | 68.45% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.7174 | 71.74% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | + | 0.6238 | 62.38% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.6187 | 61.87% |
| Honey bee toxicity | - | 0.7435 | 74.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.17% | 82.69% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.88% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.79% | 94.97% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.65% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.13% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.57% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.48% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.47% | 94.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.23% | 97.05% |
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 | 21574511 |
| LOTUS | LTS0064839 |
| wikiData | Q105031689 |