Cinodine II
| Internal ID | a16e2349-0f02-4f05-85ca-7097e4119a6c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides |
| IUPAC Name | (E)-3-[4-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5R)-5-[[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy]-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]-N-[3-(4-aminobutylamino)propyl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H59N13O13/c1-17-23(29(53)27(45-33(39)40)32(60-17)61-19-8-5-18(6-9-19)7-10-22(51)44-14-4-13-43-12-3-2-11-38)48-36(56)50-30-26(47-35(42)55)28(52)21(16-58-30)62-31-25(46-34(41)54)24-20(15-59-31)63-37(57)49-24/h5-10,17,20-21,23-32,43,52-53H,2-4,11-16,38H2,1H3,(H,44,51)(H,49,57)(H4,39,40,45)(H3,41,46,54)(H3,42,47,55)(H2,48,50,56)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1 |
| InChI Key | JFKMOESWBQOEER-DXFZHRLCSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C37H59N13O13 |
| Molecular Weight | 893.90 g/mol |
| Exact Mass | 893.43552899 g/mol |
| Topological Polar Surface Area (TPSA) | 408.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -4.66 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 19 |
| 60830-75-3 |
| 3P9D2455VP |
| (E)-N-(3-((4-aminobutyl)amino)propyl)-3-(4-(((2R,3R,4S,5S,6R)-3-guanidino-4-hydroxy-5-(3-((2S,3R,4R,5R)-4-hydroxy-5-(((3aS,6S,7R,7aR)-2-oxo-7-ureidohexahydro-2H-pyrano[4,3-d]oxazol-6-yl)oxy)-3-ureidotetrahydro-2H-pyran-2-yl)ureido)-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylamide |
| UNII-3P9D2455VP |
| LL-BM123 gamma, (Z)- |
| LL-BMgamma2 |
| Antibiotic LL-BM123 gamma, (Z)- |
| LL-BM123 gamma, (E)- |
| NIOSH/CB9438000 |
| CINODINE .GAMMA.(SUB 2) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8389 | 83.89% |
| Caco-2 | - | 0.8636 | 86.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3981 | 39.81% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9101 | 91.01% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.8446 | 84.46% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.8962 | 89.62% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | - | 0.8287 | 82.87% |
| CYP2C8 inhibition | + | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5764 | 57.64% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7422 | 74.22% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5914 | 59.14% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9361 | 93.61% |
| Acute Oral Toxicity (c) | III | 0.5740 | 57.40% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.5655 | 56.55% |
| Glucocorticoid receptor binding | + | 0.6614 | 66.14% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.7916 | 79.16% |
| Honey bee toxicity | - | 0.6981 | 69.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3920 | 39.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 98.52% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.53% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.04% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.25% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.73% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.76% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.60% | 92.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.46% | 93.18% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.21% | 85.31% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.89% | 92.51% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.09% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.62% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.51% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.03% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.72% | 91.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.42% | 80.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.10% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.55% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.15% | 94.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.06% | 92.32% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.63% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
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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| PubChem | 6540486 |
| LOTUS | LTS0173168 |
| wikiData | Q27257853 |