(6aR,8Z)-2-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-8-propylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
| Internal ID | f1b8d432-0585-461d-987c-95cc2825fe2f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (6aR,8Z)-2-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-8-propylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31N3O5/c1-5-6-14-9-15-11-25-18-8-7-16(10-17(18)21(28)26(15)12-14)31-22-20(27)23(3,29)19(24-4)13(2)30-22/h6-8,10-11,13,15,19-20,22,24,27,29H,5,9,12H2,1-4H3/b14-6-/t13-,15+,19-,20+,22-,23+/m0/s1 |
| InChI Key | JEZZKSQFJNWDCY-FLSLKJMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H31N3O5 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6aR,8Z)-2-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-8-propylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/d029de90-80ba-11ee-beba-2369de0ccea1.jpg "2D Structure of (6aR,8Z)-2-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-8-propylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.6394 | 63.94% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3660 | 36.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8502 | 85.02% |
| P-glycoprotein inhibitior | - | 0.4376 | 43.76% |
| P-glycoprotein substrate | + | 0.6015 | 60.15% |
| CYP3A4 substrate | + | 0.6910 | 69.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.6531 | 65.31% |
| CYP2C9 inhibition | - | 0.7904 | 79.04% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.8460 | 84.60% |
| CYP1A2 inhibition | - | 0.7766 | 77.66% |
| CYP2C8 inhibition | + | 0.6041 | 60.41% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8263 | 82.63% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5184 | 51.84% |
| Acute Oral Toxicity (c) | III | 0.6672 | 66.72% |
| Estrogen receptor binding | + | 0.5556 | 55.56% |
| Androgen receptor binding | + | 0.5646 | 56.46% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.5830 | 58.30% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 97.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.35% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.76% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.26% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.07% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.19% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.77% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.06% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.15% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.15% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.37% | 95.83% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.88% | 95.53% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.58% | 87.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.52% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.43% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162945037 |
| LOTUS | LTS0276062 |
| wikiData | Q105126533 |