(2,10,12,14-Tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
| Internal ID | 7427d565-5328-4ea9-be28-a59a23709a5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=C)CCC(C3(C(CC(C(=C2)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(=C)CCC(C3(C(CC(C(=C2)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h11,15,22-27,37H,1,9-10,12-13H2,2-8H3 |
| InChI Key | HAZWEKZEZWJVON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O13 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2,10,12,14-Tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/134c2d30-836a-11ee-859a-77448b54fb78.jpg "2D Structure of (2,10,12,14-Tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.7607 | 76.07% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8069 | 80.69% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | + | 0.9090 | 90.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9278 | 92.78% |
| P-glycoprotein inhibitior | + | 0.8412 | 84.12% |
| P-glycoprotein substrate | - | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | - | 0.8519 | 85.19% |
| CYP2C19 inhibition | - | 0.8834 | 88.34% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.6545 | 65.45% |
| CYP2C8 inhibition | + | 0.5848 | 58.48% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8802 | 88.02% |
| Skin irritation | + | 0.5288 | 52.88% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5218 | 52.18% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6466 | 64.66% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6985 | 69.85% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | + | 0.6739 | 67.39% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6545 | 65.45% |
| PPAR gamma | + | 0.7360 | 73.60% |
| Honey bee toxicity | - | 0.6677 | 66.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 96.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.49% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.83% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.29% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.22% | 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 | 73238391 |
| LOTUS | LTS0095006 |
| wikiData | Q105025157 |