5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 101316827
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C26H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIXCRRQKYRPIOC-HNIQVGLYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.344 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.629 |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.026193000000001 |
| Inchi | InChI=1S/C26H30O11/c1-26(2)8-7-13-15(37-26)9-14(29)17-19(31)24(22(35-23(13)17)11-3-5-12(28)6-4-11)36-25-21(33)20(32)18(30)16(10-27)34-25/h3-6,9,16,18,20-22,24-25,27-30,32-33H,7-8,10H2,1-2H3/t16-,18-,20+,21-,22?,24?,25+/m1/s1 |
| Smiles | CC1(CCC2=C(O1)C=C(C3=C2OC(C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all