CID 10483883
| Internal ID | 4864da86-e565-4789-ada2-f689d7720941 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,3S,9S,23S,32R)-23,32-dihydroxy-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(C(C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SS3)O |
| SMILES (Isomeric) | CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)C1([C@H](C6=CC(=C(C=C6)OC)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SS3)O |
| InChI | InChI=1S/C28H24N2O10S2/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-42-28)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/t18-,21-,22-,23+,27?,28+/m0/s1 |
| InChI Key | BPRXOIXJSLNVCK-SZEHRFTISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H24N2O10S2 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.08723731 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:926167 |
| SCHEMBL30336138 |
| CHEBI:222499 |
| (1R,3S,9S,23S,32R)-23,32-Dihydroxy-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 | + | 0.6748 | 67.48% |
| Caco-2 | - | 0.7826 | 78.26% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4381 | 43.81% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein substrate | - | 0.5444 | 54.44% |
| CYP3A4 substrate | + | 0.6939 | 69.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.6633 | 66.33% |
| CYP2C9 inhibition | - | 0.6221 | 62.21% |
| CYP2C19 inhibition | - | 0.6021 | 60.21% |
| CYP2D6 inhibition | - | 0.8314 | 83.14% |
| CYP1A2 inhibition | - | 0.7436 | 74.36% |
| CYP2C8 inhibition | + | 0.6210 | 62.10% |
| CYP inhibitory promiscuity | - | 0.6828 | 68.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5603 | 56.03% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.6632 | 66.32% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.5242 | 52.42% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.73% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.62% | 86.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.65% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.01% | 93.40% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.56% | 95.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.25% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.72% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10483883 |
| LOTUS | LTS0153392 |
| wikiData | Q77506833 |