(2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 76335838
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| Compound Synonyms | CHEMBL3113338, BDBM50446664, (2R,2'R)-2,2'-(((1R,2R,3R,4R)-3,4-Bis(3,4-dihydroxyphenyl)cyclobutanedicarbonyl)bis(oxy))bis(3-(3,4-dihydroxyphenyl)propanoic acid) |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P05412 |
| Iupac Name | (2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT74 |
| Xlogp | 3.5 |
| Molecular Formula | C36H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUYLTDFWHNXGDX-DFPPRZEMSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.131 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.867 |
| Compound Name | (2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 720.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.955681661538463 |
| Inchi | InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@@H]2[C@@H]([C@H]([C@H]2C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all