[(1S,2R,3S,4S,5R,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
| Internal ID | ec530d07-d593-49bb-be0b-2539849873da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4S,5R,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C(C=CC(C4(C)O)OC(=O)C)(C(C(C1OC(=O)C)O)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]3([C@@H]([C@H]4[C@]([C@@H](C=CC4([C@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)C)OC(=O)C)(C)O)OC(=O)C)[C@@](O3)(C(=O)O2)C |
| InChI | InChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22+,23-,25?,26-,27+,28+/m1/s1 |
| InChI Key | BQNITDJJNQEYHP-RLCGFSERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O13 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,5R,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe5bf030-873e-11ee-a01b-412f67888f79.jpg "2D Structure of [(1S,2R,3S,4S,5R,9R,10R,11S,12Z,14S,17R)-2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | - | 0.7424 | 74.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7369 | 73.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8828 | 88.28% |
| P-glycoprotein inhibitior | + | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.5302 | 53.02% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.7352 | 73.52% |
| CYP2C9 inhibition | - | 0.9037 | 90.37% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8941 | 89.41% |
| CYP2C8 inhibition | + | 0.5214 | 52.14% |
| CYP inhibitory promiscuity | - | 0.6368 | 63.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8722 | 87.22% |
| Skin irritation | - | 0.6131 | 61.31% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5724 | 57.24% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7329 | 73.29% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7142 | 71.42% |
| Acute Oral Toxicity (c) | III | 0.3569 | 35.69% |
| Estrogen receptor binding | + | 0.7611 | 76.11% |
| Androgen receptor binding | + | 0.6799 | 67.99% |
| Thyroid receptor binding | + | 0.6082 | 60.82% |
| Glucocorticoid receptor binding | + | 0.6895 | 68.95% |
| Aromatase binding | + | 0.6132 | 61.32% |
| PPAR gamma | + | 0.7094 | 70.94% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.49% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.74% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.01% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.26% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163190087 |
| LOTUS | LTS0196256 |
| wikiData | Q104944454 |