Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
| Internal ID | c69b9e33-ee53-4d24-a26e-773626dac6d1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H23ClO14/c1-44-28(43)31-12(37)5-4-11(36)17(31)23(40)16-21(38)13-8(20(32)25(16)45-31)6-29-19(24(41)18(13)30(7-33)27(29)46-30)22(39)14-9(34)2-3-10(35)15(14)26(29)42/h2-3,12,18,27,33-35,37-40H,4-7H2,1H3 |
| InChI Key | ITQHDLVXISLMLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H23ClO14 |
| Molecular Weight | 655.00 g/mol |
| Exact Mass | 654.0776331 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d0e7e8d0-83e7-11ee-840e-596a736c9d2b.jpg "2D Structure of Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9033 | 90.33% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6270 | 62.70% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8574 | 85.74% |
| P-glycoprotein inhibitior | + | 0.6506 | 65.06% |
| P-glycoprotein substrate | + | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.7232 | 72.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.6911 | 69.11% |
| CYP2C19 inhibition | - | 0.6936 | 69.36% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | - | 0.7297 | 72.97% |
| CYP2C8 inhibition | + | 0.7591 | 75.91% |
| CYP inhibitory promiscuity | - | 0.7761 | 77.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5259 | 52.59% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5772 | 57.72% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.4889 | 48.89% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | + | 0.6650 | 66.50% |
| PPAR gamma | + | 0.6495 | 64.95% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 | 99.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.29% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.95% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 91.85% | 98.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.12% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.29% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.90% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.43% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.87% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.78% | 96.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.56% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.79% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.02% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.51% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
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 | 73161302 |
| LOTUS | LTS0144308 |
| wikiData | Q104169118 |