[(1R,2R,3R,5R,6E,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,16-triacetyloxy-7-chloro-12,15-dihydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate
| Internal ID | e1196798-f170-409f-b3f1-1ef735aab730 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,5R,6E,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,16-triacetyloxy-7-chloro-12,15-dihydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(CC(C3(C)O)OC(=O)C)OC(=O)C)(C(C4C(O4)C(=C2Cl)CO)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]3[C@]([C@H](C[C@H]([C@@]3(C)O)OC(=O)C)OC(=O)C)([C@H]([C@H]4[C@H](O4)/C(=C2/Cl)/CO)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C28H37ClO14/c1-10-25(35)43-22-18(29)15(9-30)19-20(42-19)23(40-13(4)33)26(6)16(38-11(2)31)8-17(39-12(3)32)27(7,36)21(26)24(28(10,22)37)41-14(5)34/h10,16-17,19-24,30,36-37H,8-9H2,1-7H3/b18-15+/t10-,16-,17+,19+,20+,21+,22-,23-,24-,26-,27+,28-/m0/s1 |
| InChI Key | FGGARRZISMNPTH-BBQUAXPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37ClO14 |
| Molecular Weight | 633.00 g/mol |
| Exact Mass | 632.1871835 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,5R,6E,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,16-triacetyloxy-7-chloro-12,15-dihydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/976be170-8507-11ee-bac8-89465a0bc99e.jpg "2D Structure of [(1R,2R,3R,5R,6E,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,16-triacetyloxy-7-chloro-12,15-dihydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7330 | 73.30% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.8690 | 86.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | + | 0.7285 | 72.85% |
| P-glycoprotein substrate | - | 0.6242 | 62.42% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8254 | 82.54% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7878 | 78.78% |
| CYP2C8 inhibition | + | 0.4778 | 47.78% |
| CYP inhibitory promiscuity | - | 0.7865 | 78.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8582 | 85.82% |
| Carcinogenicity (trinary) | Danger | 0.4523 | 45.23% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.6765 | 67.65% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5258 | 52.58% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | - | 0.5944 | 59.44% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6067 | 60.67% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | + | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.7055 | 70.55% |
| PPAR gamma | + | 0.8035 | 80.35% |
| Honey bee toxicity | - | 0.7021 | 70.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5447 | 54.47% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 | 97.19% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.28% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.63% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.73% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.24% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.94% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
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 | 101712955 |
| LOTUS | LTS0263371 |
| wikiData | Q104994875 |