3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-28-[(2S)-13-hydroxyhexadecan-2-yl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
| Internal ID | fa871209-d480-46d8-aa70-13727f73841d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-28-[(2S)-13-hydroxyhexadecan-2-yl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide |
| SMILES (Canonical) | CCCC(CCCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)OC)C)CCC(=O)N)C(C)O)C(C)O)C(C)C)O)O |
| SMILES (Isomeric) | CCCC(CCCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)NC(=CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@@H](C)OC)C)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)C(C)C)O)O |
| InChI | InChI=1S/C59H102N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-37,39-41,44-49,72-74,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/t32-,33+,34+,35+,36+,37?,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1 |
| InChI Key | DJGAMFBGLLUORT-AVBUBWQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H102N12O17 |
| Molecular Weight | 1251.50 g/mol |
| Exact Mass | 1250.74858983 g/mol |
| Topological Polar Surface Area (TPSA) | 450.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-28-[(2S)-13-hydroxyhexadecan-2-yl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/69c91c20-8556-11ee-9695-3d864d068e14.jpg "2D Structure of 3-[(3S,6S,9R,12S,15S,18S,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-28-[(2S)-13-hydroxyhexadecan-2-yl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.69% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.72% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.12% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.99% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.91% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.40% | 94.66% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.80% | 95.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.59% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.04% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.04% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.61% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.17% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.69% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.00% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.84% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.59% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.97% | 95.50% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.78% | 95.51% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 91.70% | 94.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.54% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.38% | 92.12% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.29% | 95.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.99% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.89% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.87% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.28% | 97.47% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.93% | 98.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.83% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.36% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.21% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.19% | 89.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.71% | 97.64% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.64% | 95.27% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.37% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.62% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.37% | 97.63% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.15% | 92.32% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.05% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.66% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.51% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.30% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.20% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.15% | 96.43% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.90% | 94.64% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.46% | 92.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.81% | 96.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.61% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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 | 163014829 |
| LOTUS | LTS0127716 |
| wikiData | Q105104001 |