CID 11273390
| Internal ID | 4c0352ab-6aef-4d79-812e-cdcb0cad1ee0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,3S,9S,24R,32R)-32-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) | CN1C(=O)C23C(C4=COC=CC5C4N2C(=O)C1(CC6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)SS3)O |
| SMILES (Isomeric) | CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)[C@@]1(CC6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)SS3)O |
| InChI | InChI=1S/C28H24N2O9S2/c1-29-26(34)28-23(31)16-13-37-9-8-19-22(16)30(28)25(33)27(29,40-41-28)12-14-4-6-17(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 | QVZZDKDFWLWKPS-BZERRRCQSA-N |
| Popularity | 2 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) | 2.84 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8526 | 85.26% |
| Caco-2 | - | 0.7599 | 75.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3545 | 35.45% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.8577 | 85.77% |
| P-glycoprotein substrate | + | 0.5922 | 59.22% |
| CYP3A4 substrate | + | 0.7080 | 70.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8129 | 81.29% |
| CYP3A4 inhibition | - | 0.6962 | 69.62% |
| CYP2C9 inhibition | - | 0.6378 | 63.78% |
| CYP2C19 inhibition | - | 0.6125 | 61.25% |
| CYP2D6 inhibition | - | 0.8353 | 83.53% |
| CYP1A2 inhibition | - | 0.7391 | 73.91% |
| CYP2C8 inhibition | + | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.7045 | 70.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4891 | 48.91% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6628 | 66.28% |
| Acute Oral Toxicity (c) | III | 0.5790 | 57.90% |
| Estrogen receptor binding | + | 0.8295 | 82.95% |
| Androgen receptor binding | + | 0.7722 | 77.22% |
| Thyroid receptor binding | + | 0.6797 | 67.97% |
| Glucocorticoid receptor binding | + | 0.8378 | 83.78% |
| Aromatase binding | + | 0.5277 | 52.77% |
| PPAR gamma | + | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.6977 | 69.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 95.98% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.53% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.91% | 95.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.36% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.37% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.51% | 95.78% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.78% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.95% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11273390 |
| LOTUS | LTS0200630 |
| wikiData | Q105229044 |