[(1S,2S,3R,4R,7S,8E,10E,12S,13S,14S,15R)-2,14-diacetyloxy-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-12-yl] acetate
| Internal ID | 8d0ebbad-cdb6-49d0-8efe-ef63797684e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7S,8E,10E,12S,13S,14S,15R)-2,14-diacetyloxy-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-12-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=CC(C(C3(C(C=CC(=C2)COC)OC(=O)C)C)OC(=O)C)O)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]/2[C@]1([C@H]([C@H]3C(=C[C@H]([C@H]([C@@]3([C@H](/C=C/C(=C2)/COC)OC(=O)C)C)OC(=O)C)O)C)OC(=O)C)O |
| InChI | InChI=1S/C27H36O11/c1-13-10-19(31)23(36-16(4)29)26(6)20(35-15(3)28)9-8-18(12-34-7)11-21-27(33,14(2)25(32)38-21)24(22(13)26)37-17(5)30/h8-11,14,19-24,31,33H,12H2,1-7H3/b9-8+,18-11+/t14-,19+,20-,21-,22+,23+,24-,26+,27+/m0/s1 |
| InChI Key | BPTNOPJYGTTXJM-KPUKMKEUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O11 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7S,8E,10E,12S,13S,14S,15R)-2,14-diacetyloxy-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/245455f0-8080-11ee-a8b2-d538d28bc75c.jpg "2D Structure of [(1S,2S,3R,4R,7S,8E,10E,12S,13S,14S,15R)-2,14-diacetyloxy-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.6962 | 69.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6903 | 69.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | + | 0.8110 | 81.10% |
| P-glycoprotein substrate | + | 0.5875 | 58.75% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.8326 | 83.26% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.8520 | 85.20% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.7879 | 78.79% |
| CYP2C8 inhibition | + | 0.4772 | 47.72% |
| CYP inhibitory promiscuity | - | 0.7874 | 78.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4506 | 45.06% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.8846 | 88.46% |
| Skin irritation | - | 0.7047 | 70.47% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6144 | 61.44% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5436 | 54.36% |
| skin sensitisation | - | 0.7378 | 73.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | III | 0.4987 | 49.87% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | + | 0.6650 | 66.50% |
| Thyroid receptor binding | + | 0.5170 | 51.70% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.5507 | 55.07% |
| PPAR gamma | + | 0.7054 | 70.54% |
| Honey bee toxicity | - | 0.7090 | 70.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8988 | 89.88% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.32% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.71% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.23% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.35% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.32% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.24% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162886869 |
| LOTUS | LTS0012156 |
| wikiData | Q104943929 |