(Z)-3-[(1S,4aR,7S,7aS)-7-hydroxy-4-methoxycarbonyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carbonyl]oxy-2-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Internal ID | 8f4f5b50-a9f4-47d5-b3a3-19e34d5acc60 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | (Z)-3-[(1S,4aR,7S,7aS)-7-hydroxy-4-methoxycarbonyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carbonyl]oxy-2-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
SMILES (Canonical) | COC1=C(C=CC(=C1)C(=COC(=O)C2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C(=C/OC(=O)[C@@]2(C=C[C@@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)/C(=O)O)O |
InChI | InChI=1S/C27H30O16/c1-38-16-7-11(3-4-15(16)29)13(22(33)34)9-41-26(36)27(37)6-5-12-14(23(35)39-2)10-40-24(18(12)27)43-25-21(32)20(31)19(30)17(8-28)42-25/h3-7,9-10,12,17-21,24-25,28-32,37H,8H2,1-2H3,(H,33,34)/b13-9-/t12-,17-,18+,19-,20+,21-,24-,25+,27-/m0/s1 |
InChI Key | CLSONMZJGDJYSR-JKYTWNCNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H30O16 |
Molecular Weight | 610.50 g/mol |
Exact Mass | 610.15338487 g/mol |
Topological Polar Surface Area (TPSA) | 248.00 Ų |
XlogP | -1.10 |
There are no found synonyms. |
![2D Structure of (Z)-3-[(1S,4aR,7S,7aS)-7-hydroxy-4-methoxycarbonyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carbonyl]oxy-2-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 2D Structure of (Z)-3-[(1S,4aR,7S,7aS)-7-hydroxy-4-methoxycarbonyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carbonyl]oxy-2-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2633f030-8707-11ee-ab5f-35e02e5cac49.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
CHEMBL4208 | P20618 | Proteasome component C5 | 95.78% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.39% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.20% | 95.83% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.89% | 96.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.75% | 89.62% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.61% | 91.49% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
CHEMBL3194 | P02766 | Transthyretin | 86.61% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.27% | 96.90% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.85% | 96.95% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 80.65% | 90.20% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.35% | 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.
Morinda citrifolia |
PubChem | 163190124 |
LOTUS | LTS0127904 |
wikiData | Q104963888 |