Pinnatifinoside B
PubChem CID: 636920
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| Compound Synonyms | Pinnatifinoside B, [(2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate, [(2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro[furan-2,8'-furo[2,3-h]chromen]-5-yl]methyl rel-acetate, spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one, 5-[(acetyloxy)methyl]-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-, ((2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro(9H-furo(2,3-h)chromene-8,5'-oxolane)-2'-yl)methyl acetate, ((2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro(furan-2,8'-furo(2,3-h)chromen)-5-yl)methyl rel-acetate, spiro(furan-2(3H),8'(9'H)-(4H)furo(2,3-h)(1)benzopyran)-4'-one, 5-((acetyloxy)methyl)-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-, 366472-75-5 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPQIZNMBTLLOPM-SQMBMXPBSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.898 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.566 |
| Compound Name | Pinnatifinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1235864787878795 |
| Inchi | InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22+,23+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)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