(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
| Internal ID | 61ee2066-d60b-4bf5-b7bf-0130e43e9b67 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one |
| SMILES (Canonical) | C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O |
| InChI | InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 |
| InChI Key | XCVGQMUMMDXKCY-WZJLIZBTSA-N |
| Popularity | 85 references in papers |
| Molecular Formula | C35H38N2O5 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| 151867-81-1 |
| KXN3869XB2 |
| DTXSID40164892 |
| RefChem:906148 |
| DTXCID8087383 |
| (4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis((4-(hydroxymethyl)phenyl)methyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one |
| Dmp-323 |
| XM-323 |
| dmp323 |
| (4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r5s6s7r-47-dibenzyl-56-dihydroxy-13-bis4-hydroxymethylbenzyl-13-diazepan-2-one.jpg "2D Structure of (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7508 | 75.08% |
| Caco-2 | - | 0.7032 | 70.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7908 | 79.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein substrate | - | 0.9269 | 92.69% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.6716 | 67.16% |
| CYP3A4 inhibition | - | 0.7232 | 72.32% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.8368 | 83.68% |
| CYP inhibitory promiscuity | - | 0.8754 | 87.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6494 | 64.94% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7436 | 74.36% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7535 | 75.35% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | III | 0.5942 | 59.42% |
| Estrogen receptor binding | + | 0.6548 | 65.48% |
| Androgen receptor binding | + | 0.6309 | 63.09% |
| Thyroid receptor binding | - | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.5673 | 56.73% |
| Aromatase binding | - | 0.6064 | 60.64% |
| PPAR gamma | + | 0.6261 | 62.61% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6914 | 69.14% |
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 | 98.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72404 |
| LOTUS | LTS0152363 |
| wikiData | Q27120453 |