3-[24-Hydroxy-10-[(4-hydroxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid
Internal ID | 747edaf2-d71c-4025-bcf5-d97669c6cabe |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
IUPAC Name | 3-[24-hydroxy-10-[(4-hydroxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid |
SMILES (Canonical) | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)O)C)CCC(=O)O |
SMILES (Isomeric) | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)O)C)CCC(=O)O |
InChI | InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53)(H,43,54)(H,44,52)(H,50,51) |
InChI Key | ATLDLNZCKIPECG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H48N6O11 |
Molecular Weight | 800.90 g/mol |
Exact Mass | 800.33810637 g/mol |
Topological Polar Surface Area (TPSA) | 235.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
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 | 99.69% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.72% | 90.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.45% | 99.15% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.58% | 90.93% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.38% | 85.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.19% | 93.40% |
CHEMBL236 | P41143 | Delta opioid receptor | 89.29% | 99.35% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 88.85% | 95.62% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.57% | 82.38% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.94% | 97.05% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.86% | 90.00% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.87% | 90.08% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.20% | 85.11% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.22% | 95.50% |
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.
Rubia yunnanensis |
PubChem | 75969081 |
LOTUS | LTS0163757 |
wikiData | Q104918499 |