(3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanamide
| Internal ID | cddb5d46-5c2e-4648-aacf-d4db1d131f7f |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanamide |
| SMILES (Canonical) | CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(CC(C(C(C)C)N)O)O)O)N)N)N)N |
| SMILES (Isomeric) | CCCCC[C@@H](CCCCCCC[C@@H](CCCCCCC[C@@H](CCCCCCC[C@@H](CCCCCCC[C@@H](CCNC(=O)C[C@@H](C[C@@H]([C@@H](C(C)C)N)O)O)O)N)N)N)N |
| InChI | InChI=1S/C49H104N6O4/c1-4-5-18-27-41(50)28-19-10-6-11-20-29-42(51)30-21-12-7-13-22-31-43(52)32-23-14-8-15-24-33-44(53)34-25-16-9-17-26-35-45(56)36-37-55-48(59)39-46(57)38-47(58)49(54)40(2)3/h40-47,49,56-58H,4-39,50-54H2,1-3H3,(H,55,59)/t41-,42-,43-,44-,45-,46+,47-,49+/m0/s1 |
| InChI Key | VLJURIPGVYZMCR-ZBVJCSHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H104N6O4 |
| Molecular Weight | 841.40 g/mol |
| Exact Mass | 840.81190582 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanamide](https://plantaedb.com/storage/docs/compounds/2023/11/b0a1af80-852f-11ee-84d0-4fe050010b82.jpg "2D Structure of (3R,5S,6R)-6-amino-3,5-dihydroxy-7-methyl-N-[(3S,11S,19S,27S,35S)-11,19,27,35-tetraamino-3-hydroxytetracontyl]octanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.82% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.88% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.24% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.79% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.12% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.23% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.10% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.99% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.40% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.36% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.73% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.64% | 96.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.48% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.09% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.52% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.61% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.26% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.42% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.41% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.16% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.52% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.48% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.40% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.50% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.31% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.26% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.84% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.13% | 93.18% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.80% | 97.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.71% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.53% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163014157 |
| LOTUS | LTS0221698 |
| wikiData | Q105288454 |