(3S,4S)-4-[3-carboxy-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID: 101151867
Connections displayed (default: 10).
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| Topological Polar Surface Area | 345.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-4-[3-carboxy-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C27H26O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMVGUCBQONPPFT-RRWLGCILSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -1.17 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.367 |
| Compound Name | (3S,4S)-4-[3-carboxy-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.102 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 670.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.55274317021277 |
| Inchi | InChI=1S/C27H26O20/c28-5-12-18(36)22(20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)46-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)19(14)37)25(42)45-21(15)23(39)40/h1-3,8,12,15,18,20-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40)/t8?,12-,15+,18-,20-,21+,22+,27+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C(CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients