(1R,4S,5R,9R,16Z,23R)-5-[(1S,2S,3S,4E,6E,8E)-1,2-dihydroxy-3,7-dimethyl-9-phenylnona-4,6,8-trienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethylidene)-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
| Internal ID | 489563bb-033d-4e3f-aa30-01f8486a5b9e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,4S,5R,9R,16Z,23R)-5-[(1S,2S,3S,4E,6E,8E)-1,2-dihydroxy-3,7-dimethyl-9-phenylnona-4,6,8-trienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethylidene)-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone |
| SMILES (Canonical) | CC(C=CC=C(C)C=CC1=CC=CC=C1)C(C(C2C(C(=O)NC3CC(=O)NC3(CC(=O)N(CC(=O)NC(=CC4=CNC5=CC=CC=C54)C(=O)NCC(=O)NCC(CC(=O)N2)O)C)O)O)O)O |
| SMILES (Isomeric) | C[C@@H](/C=C/C=C(\C)/C=C/C1=CC=CC=C1)[C@@H]([C@H]([C@@H]2[C@@H](C(=O)N[C@@H]3CC(=O)N[C@]3(CC(=O)N(CC(=O)N/C(=C\C4=CNC5=CC=CC=C54)/C(=O)NCC(=O)NC[C@@H](CC(=O)N2)O)C)O)O)O)O |
| InChI | InChI=1S/C46H56N8O12/c1-26(16-17-28-12-5-4-6-13-28)10-9-11-27(2)41(61)42(62)40-43(63)45(65)51-34-20-36(57)53-46(34,66)21-39(60)54(3)25-38(59)50-33(18-29-22-47-32-15-8-7-14-31(29)32)44(64)49-24-37(58)48-23-30(55)19-35(56)52-40/h4-18,22,27,30,34,40-43,47,55,61-63,66H,19-21,23-25H2,1-3H3,(H,48,58)(H,49,64)(H,50,59)(H,51,65)(H,52,56)(H,53,57)/b11-9+,17-16+,26-10+,33-18-/t27-,30+,34+,40+,41-,42-,43-,46+/m0/s1 |
| InChI Key | YSXJDKGINZKWET-MUDOLXKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H56N8O12 |
| Molecular Weight | 913.00 g/mol |
| Exact Mass | 912.40176925 g/mol |
| Topological Polar Surface Area (TPSA) | 312.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,9R,16Z,23R)-5-[(1S,2S,3S,4E,6E,8E)-1,2-dihydroxy-3,7-dimethyl-9-phenylnona-4,6,8-trienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethylidene)-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/b9daaea0-85fd-11ee-a564-dbde4363e263.jpg "2D Structure of (1R,4S,5R,9R,16Z,23R)-5-[(1S,2S,3S,4E,6E,8E)-1,2-dihydroxy-3,7-dimethyl-9-phenylnona-4,6,8-trienyl]-4,9,23-trihydroxy-16-(1H-indol-3-ylmethylidene)-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 99.16% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 99.16% | 93.99% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.64% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.22% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.02% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.32% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.25% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 93.45% | 96.39% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.30% | 92.98% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.96% | 95.92% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.52% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.05% | 89.44% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.88% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.19% | 83.82% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.04% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.01% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.93% | 95.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.54% | 89.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.94% | 95.83% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.14% | 96.06% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.03% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.97% | 92.67% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.09% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.97% | 93.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.65% | 80.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.54% | 96.25% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.41% | 81.14% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.96% | 81.88% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.29% | 95.56% |
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 | 10700980 |
| LOTUS | LTS0073347 |
| wikiData | Q105361149 |