Pinnatifinoside A
PubChem CID: 44257853
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| Compound Synonyms | Pinnatifinoside A, (3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro(8H-furo(2,3-h)chromene-9,2'-oxolane)-4-one, (3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-furo[2,3-h]chromene-9,2'-oxolane]-4-one, CHEBI:176391, LMPK12110397, (3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-uro[2,3-h]chromene-9,2'-oxolane]-4-one, 366472-57-3 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-furo[2,3-h]chromene-9,2'-oxolane]-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOVMHAAPEQFGFL-MEGFKASBSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.436 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.67 |
| Compound Name | Pinnatifinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.646535866666667 |
| Inchi | InChI=1S/C21H18O9/c22-7-15-18(26)20(27)21(30-15)8-28-14-6-12(25)16-11(24)5-13(29-19(16)17(14)21)9-1-3-10(23)4-2-9/h1-6,15,18,20,22-23,25-27H,7-8H2/t15-,18-,20+,21-/m0/s1 |
| Smiles | C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients