3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione
| Internal ID | a4ae5a10-eaba-40f3-bf41-c82b46f611cb |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O9S3/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3 |
| InChI Key | SFLUCAHJUSGTFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O9S3 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.06439387 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3c1bc010-865a-11ee-894d-3dc811cc75a4.jpg "2D Structure of 3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6628 | 66.28% |
| Caco-2 | - | 0.7627 | 76.27% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4176 | 41.76% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4670 | 46.70% |
| P-glycoprotein inhibitior | - | 0.4351 | 43.51% |
| P-glycoprotein substrate | + | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | + | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.6843 | 68.43% |
| CYP2C19 inhibition | - | 0.6426 | 64.26% |
| CYP2D6 inhibition | - | 0.8585 | 85.85% |
| CYP1A2 inhibition | - | 0.7220 | 72.20% |
| CYP2C8 inhibition | + | 0.4622 | 46.22% |
| CYP inhibitory promiscuity | - | 0.8005 | 80.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5305 | 53.05% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5887 | 58.87% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8281 | 82.81% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6573 | 65.73% |
| Acute Oral Toxicity (c) | III | 0.5584 | 55.84% |
| Estrogen receptor binding | + | 0.7947 | 79.47% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.7453 | 74.53% |
| Aromatase binding | + | 0.5320 | 53.20% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.8116 | 81.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8775 | 87.75% |
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 | 98.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.23% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.70% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.61% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.66% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.61% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.11% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.72% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.00% | 90.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.70% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.42% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.77% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.42% | 99.15% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.22% | 92.95% |
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 | 162816107 |
| LOTUS | LTS0005590 |
| wikiData | Q104197243 |