3-[7-Tert-butyl-26,27-dichloro-12,31-dihydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid
Internal ID | 9bd85de4-f914-4a93-97a0-8074d79361a5 |
Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
IUPAC Name | 3-[7-tert-butyl-26,27-dichloro-12,31-dihydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid |
SMILES (Canonical) | CC1(CC1)C2C(=O)OC(C(=O)N3C(CC(C=N3)O)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C |
SMILES (Isomeric) | CC1(CC1)C2C(=O)OC(C(=O)N3C(CC(C=N3)O)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C |
InChI | InChI=1S/C37H47Cl2N7O13/c1-35(2,3)27-32(55)46-19(10-15(47)13-40-46)29(52)41-18(14-58-5)28(51)42-25(21(48)11-22(49)50)31(54)45-20(30(53)44-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(38)23(39)24(16)43-34(37)45/h6-7,13,15,18-21,25-27,34,43,47-48,57H,8-12,14H2,1-5H3,(H,41,52)(H,42,51)(H,44,53)(H,49,50) |
InChI Key | ZIRIUMCQSORLJA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H47Cl2N7O13 |
Molecular Weight | 868.70 g/mol |
Exact Mass | 867.2608900 g/mol |
Topological Polar Surface Area (TPSA) | 286.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of 3-[7-Tert-butyl-26,27-dichloro-12,31-dihydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid 2D Structure of 3-[7-Tert-butyl-26,27-dichloro-12,31-dihydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cc3555c0-85e1-11ee-bc0a-3925690ef9b4.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.42% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.88% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.22% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
CHEMBL222 | P23975 | Norepinephrine transporter | 94.67% | 96.06% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.46% | 100.00% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.09% | 95.69% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.01% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.53% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.33% | 97.14% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.16% | 96.90% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 84.00% | 97.78% |
CHEMBL204 | P00734 | Thrombin | 83.89% | 96.01% |
CHEMBL228 | P31645 | Serotonin transporter | 82.59% | 95.51% |
CHEMBL3384 | Q16512 | Protein kinase N1 | 82.10% | 80.71% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.08% | 90.93% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.04% | 99.15% |
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.
Parthenium hysterophorus |
Picea abies |
PubChem | 162853355 |
LOTUS | LTS0210534 |
wikiData | Q105264637 |