[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate
| Internal ID | 395cd4c8-a62c-4a00-ae3c-df19e355c493 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(C(C3C(C=CC(C3(C)O)O)(C(C(C1OC(=O)C)O)OC(=O)C)C)OC(=O)C)(C(C(=O)O2)(C)O)O |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]([C@H]([C@@H]3[C@@](C=C[C@H]([C@@]3(C)O)O)([C@@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)C)OC(=O)C)([C@](C(=O)O2)(C)O)O |
| InChI | InChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20-,21+,23-,24-,25-,26+/m1/s1 |
| InChI Key | BPTLBHIBVVUJOL-MYOTYOSDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O13 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.19 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e7df0fe0-814e-11ee-81f8-515cf507e552.jpg "2D Structure of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.7701 | 77.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6950 | 69.50% |
| OATP2B1 inhibitior | - | 0.7117 | 71.17% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8044 | 80.44% |
| P-glycoprotein inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein substrate | - | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8494 | 84.94% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.8835 | 88.35% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.8331 | 83.31% |
| CYP2C8 inhibition | + | 0.4770 | 47.70% |
| CYP inhibitory promiscuity | - | 0.8192 | 81.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Danger | 0.3697 | 36.97% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.8764 | 87.64% |
| Skin irritation | - | 0.5836 | 58.36% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5162 | 51.62% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7317 | 73.17% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7438 | 74.38% |
| Acute Oral Toxicity (c) | IV | 0.4515 | 45.15% |
| Estrogen receptor binding | + | 0.7348 | 73.48% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.6055 | 60.55% |
| Aromatase binding | + | 0.6075 | 60.75% |
| PPAR gamma | + | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.66% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.37% | 94.00% |
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 | 162924143 |
| LOTUS | LTS0018404 |
| wikiData | Q104943922 |