2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
| Internal ID | 93d5c856-52f2-46ec-9468-beea1d86dca6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26- |
| InChI Key | NYWSLZMTZNODJM-VGYJEUDWSA-N |
| Popularity | 41 references in papers |
| Molecular Formula | C55H103N3O17 |
| Molecular Weight | 1078.40 g/mol |
| Exact Mass | 1077.72874883 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | 2.40 |
| Q27283450 |
![2D Structure of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/8b8c2e00-841b-11ee-ad65-0d42b651be8e.jpg "2D Structure of 2-[5-[(4Z,20Z)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.77% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.76% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.99% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.58% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.46% | 96.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.62% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.48% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.00% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.98% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.38% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 86.50% | 95.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.77% | 83.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.42% | 93.18% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.03% | 85.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.87% | 97.36% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.58% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.38% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.18% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.85% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.82% | 92.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.88% | 92.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.67% | 95.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.67% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.37% | 91.76% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.82% | 97.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 80.79% | 97.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.75% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139033084 |
| LOTUS | LTS0165928 |
| wikiData | Q27283450 |