[(1R,2S,3S,6R,7S,8R,9S,10R,11Z,14S,17S)-2,7,9-triacetyloxy-6-hydroxy-4,8,11,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,11-dien-10-yl] butanoate
| Internal ID | a7a912dc-9e66-4057-a372-c6e903122b00 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,6R,7S,8R,9S,10R,11Z,14S,17S)-2,7,9-triacetyloxy-6-hydroxy-4,8,11,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,11-dien-10-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O12/c1-9-10-21(35)41-23-14(2)11-12-20-30(29(8,42-30)27(36)40-20)25(38-17(5)32)22-15(3)13-19(34)24(37-16(4)31)28(22,7)26(23)39-18(6)33/h11,13,19-20,22-26,34H,9-10,12H2,1-8H3/b14-11-/t19-,20+,22-,23-,24-,25+,26-,28-,29-,30-/m1/s1 |
| InChI Key | IXVXRVVHUNJDBC-VZCBMSBVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O12 |
| Molecular Weight | 592.60 g/mol |
| Exact Mass | 592.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,6R,7S,8R,9S,10R,11Z,14S,17S)-2,7,9-triacetyloxy-6-hydroxy-4,8,11,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,11-dien-10-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/40e32310-857d-11ee-9681-074b3f4f0564.jpg "2D Structure of [(1R,2S,3S,6R,7S,8R,9S,10R,11Z,14S,17S)-2,7,9-triacetyloxy-6-hydroxy-4,8,11,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,11-dien-10-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.7514 | 75.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6856 | 68.56% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.8778 | 87.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein substrate | + | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5445 | 54.45% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.7858 | 78.58% |
| CYP2C8 inhibition | + | 0.5252 | 52.52% |
| CYP inhibitory promiscuity | - | 0.7882 | 78.82% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4582 | 45.82% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | + | 0.4950 | 49.50% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5726 | 57.26% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6015 | 60.15% |
| skin sensitisation | - | 0.7854 | 78.54% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7867 | 78.67% |
| Acute Oral Toxicity (c) | III | 0.4673 | 46.73% |
| Estrogen receptor binding | + | 0.7722 | 77.22% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.8149 | 81.49% |
| Aromatase binding | + | 0.6832 | 68.32% |
| PPAR gamma | + | 0.7567 | 75.67% |
| Honey bee toxicity | - | 0.7729 | 77.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9524 | 95.24% |
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 | 95.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.77% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.55% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.82% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.07% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 92.50% |
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 | 163104497 |
| LOTUS | LTS0065938 |
| wikiData | Q105122533 |