(1S,4R,7S,10S,13S,16S)-20-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,28-hexamethyl-23-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9,12,15,28-hexazatetracyclo[14.11.2.218,21.122,26]dotriaconta-18,20,22,24,26(30),31-hexaene-2,5,8,11,14,29-hexone
Internal ID | d247351c-8151-43ab-b8c1-322979f935f2 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
IUPAC Name | (1S,4R,7S,10S,13S,16S)-20-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,28-hexamethyl-23-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9,12,15,28-hexazatetracyclo[14.11.2.218,21.122,26]dotriaconta-18,20,22,24,26(30),31-hexaene-2,5,8,11,14,29-hexone |
SMILES (Canonical) | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC(=C(C=C3)C4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C |
SMILES (Isomeric) | C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC(=C(C=C3)C4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C |
InChI | InChI=1S/C46H58N6O14/c1-22-40(58)48-23(2)43(61)50(4)31(17-25-8-12-28(64-7)13-9-25)42(60)49-24(3)44(62)52(6)33-19-27-10-14-29(34(54)20-27)30-16-26(18-32(41(59)47-22)51(5)45(33)63)11-15-35(30)65-46-39(57)38(56)37(55)36(21-53)66-46/h8-16,20,22-24,31-33,36-39,46,53-57H,17-19,21H2,1-7H3,(H,47,59)(H,48,58)(H,49,60)/t22-,23+,24+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1 |
InChI Key | LGAIHQZSGNJZRA-YNYCVHPFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H58N6O14 |
Molecular Weight | 919.00 g/mol |
Exact Mass | 918.40110055 g/mol |
Topological Polar Surface Area (TPSA) | 277.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of (1S,4R,7S,10S,13S,16S)-20-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,28-hexamethyl-23-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9,12,15,28-hexazatetracyclo[14.11.2.218,21.122,26]dotriaconta-18,20,22,24,26(30),31-hexaene-2,5,8,11,14,29-hexone 2D Structure of (1S,4R,7S,10S,13S,16S)-20-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,28-hexamethyl-23-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,9,12,15,28-hexazatetracyclo[14.11.2.218,21.122,26]dotriaconta-18,20,22,24,26(30),31-hexaene-2,5,8,11,14,29-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/6246cc90-8344-11ee-ba4a-398a3ed3824b.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 | 99.52% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.58% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.19% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 96.71% | 90.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.53% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.23% | 95.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.94% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.66% | 90.24% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.52% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.03% | 95.89% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.46% | 91.49% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.18% | 97.33% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.87% | 95.53% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.85% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.68% | 82.38% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.92% | 80.78% |
CHEMBL2535 | P11166 | Glucose transporter | 80.17% | 98.75% |
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 | 162979119 |
LOTUS | LTS0035865 |
wikiData | Q105151258 |