[(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2-acetyloxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate
| Internal ID | 448f491b-5a7a-4eb7-90b5-f99b88b33a3d |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2-acetyloxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3/t11-,14-,15+,16-,17+,18+,19-,20-,21-,23-,24+/m0/s1 |
| InChI Key | GVRHDMLVJZRFJT-BUBYPURESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H31ClO9 |
| Molecular Weight | 498.90 g/mol |
| Exact Mass | 498.1656603 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2-acetyloxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cb10be90-8557-11ee-aa78-db0e07b98748.jpg "2D Structure of [(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2-acetyloxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9347 | 93.47% |
| Caco-2 | - | 0.7784 | 77.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7065 | 70.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.8357 | 83.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6020 | 60.20% |
| P-glycoprotein inhibitior | - | 0.4593 | 45.93% |
| P-glycoprotein substrate | - | 0.6594 | 65.94% |
| CYP3A4 substrate | + | 0.7087 | 70.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8871 | 88.71% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.8011 | 80.11% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | + | 0.4753 | 47.53% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8657 | 86.57% |
| Carcinogenicity (trinary) | Danger | 0.5710 | 57.10% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.5775 | 57.75% |
| Skin corrosion | - | 0.8346 | 83.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6021 | 60.21% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8049 | 80.49% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7872 | 78.72% |
| Acute Oral Toxicity (c) | III | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | + | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | + | 0.6117 | 61.17% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.6439 | 64.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 96.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.71% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.07% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.45% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.86% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 92.62% |
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 | 21778270 |
| LOTUS | LTS0259912 |
| wikiData | Q105021559 |