19,22,32-Trihydroxy-15-methoxy-27-methyl-6,10,17-trioxa-24,25-dithia-2,27-diazaheptacyclo[21.2.2.218,21.11,4.12,23.112,16.03,9]dotriaconta-4,7,12(31),13,15,18,20,29-octaene-11,26,28-trione
| Internal ID | f55ca8c7-a38d-48ab-b85d-4d8a57a5701a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 19,22,32-trihydroxy-15-methoxy-27-methyl-6,10,17-trioxa-24,25-dithia-2,27-diazaheptacyclo[21.2.2.218,21.11,4.12,23.112,16.03,9]dotriaconta-4,7,12(31),13,15,18,20,29-octaene-11,26,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-18-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-16(15(30)9-12)38-19-10-13(23(33)39-18)4-6-17(19)36-2/h3-11,18,20-22,30-32H,1-2H3 |
| InChI Key | WXPRSKBWUFHYPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22N2O10S2 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.07158725 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 19,22,32-Trihydroxy-15-methoxy-27-methyl-6,10,17-trioxa-24,25-dithia-2,27-diazaheptacyclo[21.2.2.218,21.11,4.12,23.112,16.03,9]dotriaconta-4,7,12(31),13,15,18,20,29-octaene-11,26,28-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9931aa80-863b-11ee-8f0c-f1b6817fd74b.jpg "2D Structure of 19,22,32-Trihydroxy-15-methoxy-27-methyl-6,10,17-trioxa-24,25-dithia-2,27-diazaheptacyclo[21.2.2.218,21.11,4.12,23.112,16.03,9]dotriaconta-4,7,12(31),13,15,18,20,29-octaene-11,26,28-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6970 | 69.70% |
| Caco-2 | - | 0.8264 | 82.64% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4645 | 46.45% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7080 | 70.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8247 | 82.47% |
| CYP3A4 inhibition | - | 0.7863 | 78.63% |
| CYP2C9 inhibition | - | 0.5663 | 56.63% |
| CYP2C19 inhibition | - | 0.5623 | 56.23% |
| CYP2D6 inhibition | - | 0.8035 | 80.35% |
| CYP1A2 inhibition | - | 0.6999 | 69.99% |
| CYP2C8 inhibition | + | 0.7138 | 71.38% |
| CYP inhibitory promiscuity | - | 0.6432 | 64.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5761 | 57.61% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.5837 | 58.37% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | + | 0.6792 | 67.92% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | - | 0.4901 | 49.01% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7187 | 71.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.80% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.65% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.12% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.87% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.98% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.65% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.42% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.44% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.60% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.40% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.34% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.13% | 90.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.65% | 93.04% |
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 | 162934372 |
| LOTUS | LTS0256774 |
| wikiData | Q105314823 |