CID 11444747
| Internal ID | c9636e3e-53c8-4a75-b39e-c2de8c04b8b1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,3S,9S,23S,24R)-23-hydroxy-15,19-dimethoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24N2O9S2/c1-29-25(33)27-12-16-13-37-9-8-19-22(16)30(27)26(34)28(29,41-40-27)23(31)14-4-6-17(35-2)20(10-14)38-21-11-15(24(32)39-19)5-7-18(21)36-3/h4-11,13,19,22-23,31H,12H2,1-3H3/t19-,22-,23-,27+,28+/m0/s1 |
| InChI Key | DXKCEUGOBOSHKR-SMUSWYTQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H24N2O9S2 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.09232269 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1R,3S,9S,23S,24R)-23-hydroxy-15,19-dimethoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7462 | 74.62% |
| Caco-2 | - | 0.7270 | 72.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4141 | 41.41% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | + | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | + | 0.8763 | 87.63% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8129 | 81.29% |
| CYP3A4 inhibition | - | 0.7258 | 72.58% |
| CYP2C9 inhibition | - | 0.6120 | 61.20% |
| CYP2C19 inhibition | - | 0.5813 | 58.13% |
| CYP2D6 inhibition | - | 0.8307 | 83.07% |
| CYP1A2 inhibition | - | 0.7280 | 72.80% |
| CYP2C8 inhibition | + | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.6043 | 60.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5442 | 54.42% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4412 | 44.12% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4843 | 48.43% |
| Acute Oral Toxicity (c) | III | 0.5667 | 56.67% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.7614 | 76.14% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | - | 0.4941 | 49.41% |
| PPAR gamma | + | 0.7354 | 73.54% |
| Honey bee toxicity | - | 0.6934 | 69.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 97.56% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.28% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.49% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.02% | 89.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.52% | 95.78% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.00% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.91% | 95.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.43% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.37% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.59% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11444747 |
| LOTUS | LTS0216891 |
| wikiData | Q104991040 |