23,33-Dihydroxy-15,19-dimethoxy-29-methyl-6,10,17-trioxa-25,26,27-trithia-2,29-diazaheptacyclo[22.3.2.11,4.12,24.112,16.118,22.03,9]tritriaconta-4,7,12(32),13,15,18,20,22(31)-octaene-11,28,30-trione
| Internal ID | be1f491e-4882-4a5f-8a62-c234a7656b0a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 23,33-dihydroxy-15,19-dimethoxy-29-methyl-6,10,17-trioxa-25,26,27-trithia-2,29-diazaheptacyclo[22.3.2.11,4.12,24.112,16.118,22.03,9]tritriaconta-4,7,12(32),13,15,18,20,22(31)-octaene-11,28,30-trione |
| SMILES (Canonical) | CN1C(=O)C23C(C4=COC=CC5C4N2C(=O)C1(C(C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SSS3)O |
| SMILES (Isomeric) | CN1C(=O)C23C(C4=COC=CC5C4N2C(=O)C1(C(C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SSS3)O |
| InChI | InChI=1S/C28H24N2O10S3/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3 |
| InChI Key | MEOWQXLCYBXMOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24N2O10S3 |
| Molecular Weight | 644.70 g/mol |
| Exact Mass | 644.05930849 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 23,33-Dihydroxy-15,19-dimethoxy-29-methyl-6,10,17-trioxa-25,26,27-trithia-2,29-diazaheptacyclo[22.3.2.11,4.12,24.112,16.118,22.03,9]tritriaconta-4,7,12(32),13,15,18,20,22(31)-octaene-11,28,30-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0fb14e50-80fb-11ee-bfe4-5df6108ebe9e.jpg "2D Structure of 23,33-Dihydroxy-15,19-dimethoxy-29-methyl-6,10,17-trioxa-25,26,27-trithia-2,29-diazaheptacyclo[22.3.2.11,4.12,24.112,16.118,22.03,9]tritriaconta-4,7,12(32),13,15,18,20,22(31)-octaene-11,28,30-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6791 | 67.91% |
| Caco-2 | - | 0.7938 | 79.38% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4360 | 43.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9762 | 97.62% |
| P-glycoprotein inhibitior | + | 0.8187 | 81.87% |
| P-glycoprotein substrate | - | 0.5350 | 53.50% |
| CYP3A4 substrate | + | 0.7047 | 70.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.6065 | 60.65% |
| CYP2C9 inhibition | - | 0.6192 | 61.92% |
| CYP2C19 inhibition | - | 0.6073 | 60.73% |
| CYP2D6 inhibition | - | 0.8380 | 83.80% |
| CYP1A2 inhibition | - | 0.7323 | 73.23% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.7024 | 70.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9146 | 91.46% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5969 | 59.69% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6699 | 66.99% |
| Acute Oral Toxicity (c) | III | 0.5665 | 56.65% |
| Estrogen receptor binding | + | 0.8183 | 81.83% |
| Androgen receptor binding | + | 0.7578 | 75.78% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.7681 | 76.81% |
| Aromatase binding | + | 0.5408 | 54.08% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.7426 | 74.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 96.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.66% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.13% | 86.92% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.59% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.07% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.94% | 95.78% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.26% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.25% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.81% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10189674 |
| LOTUS | LTS0102378 |
| wikiData | Q104171613 |