(3E,4S,5R)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-(hydroxymethyl)oxolan-2-one
PubChem CID: 72947030
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| Compound Synonyms | CHEMBL3088133 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,4S,5R)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-(hydroxymethyl)oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABOXLMIYXNSNKX-VXYYBLMZSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3E,4S,5R)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-(hydroxymethyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0517778 |
| Inchi | InChI=1S/C18H16O7/c19-8-12-11(5-9-1-3-13(20)15(22)6-9)18(24)25-17(12)10-2-4-14(21)16(23)7-10/h1-7,12,17,19-23H,8H2/b11-5+/t12-,17+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/2\[C@H]([C@@H](OC2=O)C3=CC(=C(C=C3)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients