[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate
Internal ID | 369b16e6-ab33-4acf-9a12-ab8448f84a15 |
Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
IUPAC Name | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C(OC(=O)C(C(OC(=O)C1CCC(C)C)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C |
SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1[C@@H](OC(=O)[C@H]([C@H](OC(=O)[C@@H]1CCC(C)C)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C |
InChI | InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15?,16-,17+,19-,21+,23+/m1/s1 |
InChI Key | QPFFQZIETBZFRR-QSFRASQOSA-N |
Popularity | 2 references in papers |
Molecular Formula | C27H38N2O9 |
Molecular Weight | 534.60 g/mol |
Exact Mass | 534.25773079 g/mol |
Topological Polar Surface Area (TPSA) | 157.00 Ų |
XlogP | 4.60 |
BDBM50469152 |
![2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate 2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7addee90-85ae-11ee-a179-0d10f661fb87.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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.20% | 89.34% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.86% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.83% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.02% | 95.58% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.17% | 94.80% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.80% | 96.77% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.23% | 96.47% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
CHEMBL4072 | P07858 | Cathepsin B | 81.14% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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There are no matching plants. |
PubChem | 9984612 |
LOTUS | LTS0206044 |
wikiData | Q105225356 |