[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
| Internal ID | a2c6862c-1265-4518-ae54-4c9fb5648b2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Briarane diterpenoids |
| IUPAC Name | [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-7-8-20(27)31-18-10-9-14(2)13-19-25(32-19,16(4)23(29)30-6)22(28)21-15(3)17(26)11-12-24(18,21)5/h11-13,15-16,18-19,21H,7-10H2,1-6H3/b14-13-/t15-,16+,18-,19-,21-,24-,25+/m1/s1 |
| InChI Key | RCDSFTUSHMUUCY-GGBGNHJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fe62ea90-87e4-11ee-a080-4d00083aa530.jpg "2D Structure of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5949 | 59.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | + | 0.8801 | 88.01% |
| P-glycoprotein substrate | + | 0.6060 | 60.60% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.6959 | 69.59% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.7366 | 73.66% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.6842 | 68.42% |
| CYP2C8 inhibition | + | 0.5092 | 50.92% |
| CYP inhibitory promiscuity | - | 0.8530 | 85.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.6128 | 61.28% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7672 | 76.72% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5632 | 56.32% |
| skin sensitisation | - | 0.7282 | 72.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9162 | 91.62% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.8205 | 82.05% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.8687 | 86.87% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.7099 | 70.99% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.53% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.23% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.86% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.76% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.70% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.70% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.69% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.26% | 96.47% |
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 | 10503539 |
| LOTUS | LTS0269592 |
| wikiData | Q105233558 |