(3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide
| Internal ID | 25ec070d-ed28-41ad-8000-17942ec64ad2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H60N10O8/c1-17(11-18(34)6-4-10-38-25(45)12-19(35)5-2-8-33)37-9-3-7-20(36)13-26(46)42-28-22(50-23(16-43)30(47)31(28)48)14-24-40-27-21(44)15-39-32(49)29(27)41-24/h14,18-23,27-31,37,40-41,43-44,47-48H,1-13,15-16,33-36H2,(H,38,45)(H,39,49)(H,42,46)/b24-14-/t18-,19-,20-,21+,22?,23?,27+,28?,29+,30?,31?/m0/s1 |
| InChI Key | NOYLAFMJUNCIJJ-HKEKRQAZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H60N10O8 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.45955891 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -5.11 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of (3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/41fbb9e0-83bb-11ee-886d-fd1a5280c656.jpg "2D Structure of (3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7829 | 78.29% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4366 | 43.66% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5775 | 57.75% |
| P-glycoprotein inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein substrate | + | 0.7627 | 76.27% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | - | 0.9376 | 93.76% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.8769 | 87.69% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8549 | 85.49% |
| CYP2C8 inhibition | + | 0.5439 | 54.39% |
| CYP inhibitory promiscuity | - | 0.9721 | 97.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4306 | 43.06% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6049 | 60.49% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7435 | 74.35% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.7626 | 76.26% |
| Androgen receptor binding | + | 0.6027 | 60.27% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | + | 0.5867 | 58.67% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.6707 | 67.07% |
| Honey bee toxicity | - | 0.7183 | 71.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.7145 | 71.45% |
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 | 99.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.40% | 97.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.29% | 96.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.96% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.36% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.03% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.71% | 89.34% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.50% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.64% | 90.08% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.21% | 85.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.12% | 93.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.86% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.81% | 96.61% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 89.53% | 96.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.31% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.97% | 95.93% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.33% | 90.24% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.67% | 97.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.75% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.34% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.16% | 92.88% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.98% | 92.32% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.32% | 94.55% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.80% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.63% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.19% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.90% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.97% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.17% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.04% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.02% | 95.71% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.86% | 94.01% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.82% | 80.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.45% | 90.20% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.88% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.57% | 91.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.44% | 96.00% |
| CHEMBL1628481 | P35414 | Apelin receptor | 80.25% | 97.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.14% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163195173 |
| LOTUS | LTS0119046 |
| wikiData | Q105182897 |