18-Ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.03,11.05,10.016,25.017,22]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione
| Internal ID | 3f37aaa2-9957-4557-8043-1622ff66bec0 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.03,11.05,10.016,25.017,22]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO10/c1-6-15-19-17-12(7-10(2)28(19)9-26(4,33)38-15)16-13(20(17)30)8-14(29)18-23(21(16)31)37-25-27(18,34)24(32)22(35-5)11(3)36-25/h7-8,11,15,22,24-25,32-34H,6,9H2,1-5H3 |
| InChI Key | ZUGQHQPKYXLART-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H29NO10 |
| Molecular Weight | 527.50 g/mol |
| Exact Mass | 527.17914612 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 18-Ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.03,11.05,10.016,25.017,22]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/37f2c390-851b-11ee-b479-e58d84077de7.jpg "2D Structure of 18-Ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.03,11.05,10.016,25.017,22]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7707 | 77.07% |
| Caco-2 | - | 0.7488 | 74.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4471 | 44.71% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8531 | 85.31% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8373 | 83.73% |
| P-glycoprotein inhibitior | + | 0.6684 | 66.84% |
| P-glycoprotein substrate | + | 0.6335 | 63.35% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 0.7886 | 78.86% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.8260 | 82.60% |
| CYP2C9 inhibition | - | 0.8504 | 85.04% |
| CYP2C19 inhibition | - | 0.8389 | 83.89% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6797 | 67.97% |
| CYP2C8 inhibition | + | 0.4632 | 46.32% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4360 | 43.60% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | + | 0.6192 | 61.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5480 | 54.80% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.5186 | 51.86% |
| Estrogen receptor binding | + | 0.7024 | 70.24% |
| Androgen receptor binding | + | 0.7031 | 70.31% |
| Thyroid receptor binding | - | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.6884 | 68.84% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.6927 | 69.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8876 | 88.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.98% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.37% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.65% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.52% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.50% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.80% | 99.23% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 86.75% | 91.96% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.67% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.29% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.76% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.67% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.63% | 94.50% |
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 | 163192619 |
| LOTUS | LTS0103378 |
| wikiData | Q104202793 |