[(1S,2S,3R,4R,7R,8S,10S,11S,14R,16S,17R)-2,16-diacetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl] acetate
| Internal ID | c33c2bc8-ea78-4258-810a-a43a3d143a21 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10S,11S,14R,16S,17R)-2,16-diacetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31ClO10/c1-10-17(27)21-26(33,11(2)23(32)36-21)22(35-13(4)29)19-24(6)15(18(10)34-12(3)28)8-9-16(24)20(31)25(19,7)37-14(5)30/h8-9,11,15-19,21-22,33H,1H2,2-7H3/t11-,15+,16-,17-,18+,19+,21-,22-,24-,25-,26-/m0/s1 |
| InChI Key | QHAKWNTYRMJJOX-BPBZCGGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31ClO10 |
| Molecular Weight | 539.00 g/mol |
| Exact Mass | 538.1605749 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7R,8S,10S,11S,14R,16S,17R)-2,16-diacetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d7221c60-81b4-11ee-af60-a7c40f7c2553.jpg "2D Structure of [(1S,2S,3R,4R,7R,8S,10S,11S,14R,16S,17R)-2,16-diacetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5411 | 54.11% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.8766 | 87.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4514 | 45.14% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.7515 | 75.15% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.8305 | 83.05% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.8103 | 81.03% |
| CYP2C8 inhibition | + | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8344 | 83.44% |
| Carcinogenicity (trinary) | Danger | 0.6670 | 66.70% |
| Eye corrosion | - | 0.9522 | 95.22% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | - | 0.6403 | 64.03% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4478 | 44.78% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.6594 | 65.94% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.5271 | 52.71% |
| Estrogen receptor binding | + | 0.6787 | 67.87% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | + | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.6336 | 63.36% |
| Aromatase binding | + | 0.5457 | 54.57% |
| PPAR gamma | + | 0.6826 | 68.26% |
| Honey bee toxicity | - | 0.5434 | 54.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.25% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.59% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.21% | 91.24% |
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 | 11082091 |
| LOTUS | LTS0006342 |
| wikiData | Q105220820 |