(2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID: 5319843
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 230.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C26H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGZREIFDSVLLRX-KLUYOTLESA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.132 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 562.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.355376000000002 |
| Inchi | InChI=1S/C26H26O14/c1-3-9(2)25(36)39-23-19(33)18(32)22(24(34)35)40-26(23)37-13-8-12(28)14-16(30)17(31)20(38-21(14)15(13)29)10-4-6-11(27)7-5-10/h4-9,18-19,22-23,26-29,31-33H,3H2,1-2H3,(H,34,35)/t9?,18-,19+,22-,23+,26+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hylotelephium Mingjinianum (Plant) Rel Props:Source_db:cmaup_ingredients