[(1S,2S,3S,4R,5S,6R,7R,8S,10E,13S,14S)-5-acetyloxy-14-butanoyloxy-6,13-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] butanoate
| Internal ID | 133c78d9-0d7e-441f-ba4c-5d9882cc27bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1S,2S,3S,4R,5S,6R,7R,8S,10E,13S,14S)-5-acetyloxy-14-butanoyloxy-6,13-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O9/c1-9-11-21(33)38-26-23(16(3)4)24-25(29(7,35)28(26)36-18(6)31)19-15-17(5)13-14-20(32)30(8,27(24)37-19)39-22(34)12-10-2/h13,16,19-20,23-28,32,35H,9-12,14-15H2,1-8H3/b17-13+/t19-,20-,23-,24-,25-,26+,27-,28-,29+,30-/m0/s1 |
| InChI Key | ZPYLRKSSMZANRZ-VODAMGGFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O9 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,5S,6R,7R,8S,10E,13S,14S)-5-acetyloxy-14-butanoyloxy-6,13-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/25505c10-8129-11ee-bebb-87110d586650.jpg "2D Structure of [(1S,2S,3S,4R,5S,6R,7R,8S,10E,13S,14S)-5-acetyloxy-14-butanoyloxy-6,13-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.7193 | 71.93% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7005 | 70.05% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | + | 0.7708 | 77.08% |
| P-glycoprotein substrate | + | 0.6091 | 60.91% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | + | 0.7683 | 76.83% |
| CYP2C9 inhibition | - | 0.6696 | 66.96% |
| CYP2C19 inhibition | - | 0.7331 | 73.31% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.7060 | 70.60% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4979 | 49.79% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | + | 0.6330 | 63.30% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5858 | 58.58% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5468 | 54.68% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4894 | 48.94% |
| Acute Oral Toxicity (c) | III | 0.4618 | 46.18% |
| Estrogen receptor binding | + | 0.7495 | 74.95% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.6992 | 69.92% |
| Aromatase binding | + | 0.6991 | 69.91% |
| PPAR gamma | + | 0.6613 | 66.13% |
| Honey bee toxicity | - | 0.7087 | 70.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 98.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.51% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.21% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.19% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.69% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.48% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.12% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.16% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.83% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.81% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.97% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.60% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.25% | 95.56% |
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 | 14395918 |
| LOTUS | LTS0272154 |
| wikiData | Q105381326 |