3-[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)-3-[(2-methylphenyl)methyl]oxan-2-yl]oxyphenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID: 155886410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2-methylphenyl)methyl]oxan-2-yl]oxyphenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C29H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPCXGMVZSMMOLW-UHFFFAOYSA-N |
| Fcsp3 | 0.3448275862068966 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 3-[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)-3-[(2-methylphenyl)methyl]oxan-2-yl]oxyphenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.2 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 540.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.803841461538464 |
| Inchi | InChI=1S/C29H32O10/c1-16-4-2-3-5-18(16)14-29(37)27(36)26(35)24(15-30)39-28(29)38-20-9-6-17(7-10-20)8-11-21(32)25-22(33)12-19(31)13-23(25)34/h2-7,9-10,12-13,24,26-28,30-31,33-37H,8,11,14-15H2,1H3 |
| Smiles | CC1=CC=CC=C1CC2(C(C(C(OC2OC3=CC=C(C=C3)CCC(=O)C4=C(C=C(C=C4O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients