[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 3-methylbutanoate
| Internal ID | 754ca88f-f333-45be-80b6-49803c8430c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C2C(CC(C34C(O3)CC(C4(C2OC1=O)Cl)(C)O)(C)O)OC(=O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C[C@@]([C@@]34[C@@H](O3)C[C@]([C@@]4([C@H]2OC1=O)Cl)(C)O)(C)O)OC(=O)CC(C)C |
| InChI | InChI=1S/C20H29ClO7/c1-9(2)6-13(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)15-14(11)10(3)16(23)27-15/h9-12,14-15,24-25H,6-8H2,1-5H3/t10-,11-,12-,14+,15-,17-,18+,19+,20+/m0/s1 |
| InChI Key | HKSBPBVXBSYDAT-LPOBFPNRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29ClO7 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c3cd3a0-85d6-11ee-8968-03d861bb4b00.jpg "2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9200 | 92.00% |
| Caco-2 | - | 0.6663 | 66.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5420 | 54.20% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7131 | 71.31% |
| P-glycoprotein inhibitior | - | 0.6317 | 63.17% |
| P-glycoprotein substrate | - | 0.5305 | 53.05% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.6749 | 67.49% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.7665 | 76.65% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | - | 0.8028 | 80.28% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7582 | 75.82% |
| Carcinogenicity (trinary) | Danger | 0.4436 | 44.36% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.7076 | 70.76% |
| Skin corrosion | - | 0.8750 | 87.50% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5241 | 52.41% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7617 | 76.17% |
| Acute Oral Toxicity (c) | III | 0.3693 | 36.93% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.7003 | 70.03% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | + | 0.6290 | 62.90% |
| PPAR gamma | + | 0.5701 | 57.01% |
| Honey bee toxicity | - | 0.7323 | 73.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5098 | 50.98% |
| 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 | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.82% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
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 | 14021388 |
| LOTUS | LTS0170915 |
| wikiData | Q105029929 |