[(1S,2S,3R,4R,7S,8E,10E,12S,13R,14S)-2,12-diacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-14-yl] acetate
| Internal ID | 96bb4057-ae39-4f13-b40f-d89d1fd3d00a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7S,8E,10E,12S,13R,14S)-2,12-diacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-14-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=CCC(C3(C(C=CC(=C2)CO)OC(=O)C)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]/2[C@]1([C@H]([C@H]3C(=CC[C@@H]([C@@]3([C@H](/C=C/C(=C2)/CO)OC(=O)C)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C26H34O10/c1-13-7-9-19(33-15(3)28)25(6)20(34-16(4)29)10-8-18(12-27)11-21-26(32,14(2)24(31)36-21)23(22(13)25)35-17(5)30/h7-8,10-11,14,19-23,27,32H,9,12H2,1-6H3/b10-8+,18-11+/t14-,19-,20-,21-,22+,23-,25+,26+/m0/s1 |
| InChI Key | SQSFPEZUZQUULH-IIXDDUAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7S,8E,10E,12S,13R,14S)-2,12-diacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d032ab00-8329-11ee-87ae-5b1f6addfde6.jpg "2D Structure of [(1S,2S,3R,4R,7S,8E,10E,12S,13R,14S)-2,12-diacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10,16-trien-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6320 | 63.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7413 | 74.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9249 | 92.49% |
| P-glycoprotein inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein substrate | + | 0.5209 | 52.09% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8954 | 89.54% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.9255 | 92.55% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | - | 0.6548 | 65.48% |
| CYP inhibitory promiscuity | - | 0.7934 | 79.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.5960 | 59.60% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5481 | 54.81% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5110 | 51.10% |
| skin sensitisation | - | 0.7860 | 78.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | + | 0.5466 | 54.66% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.7181 | 71.81% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8581 | 85.81% |
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 | 94.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.39% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.17% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.14% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.59% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.94% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.05% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185810 |
| LOTUS | LTS0227847 |
| wikiData | Q105258498 |