1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-,(4aS,5R,6S)-
PubChem CID: 53398673
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| Compound Synonyms | 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-,(4aS,5R,6S)- |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,5-dihydroxy-4-(3-hydroxyphenyl)benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C29H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWSMZQZCMSGCCU-UHFFFAOYSA-N |
| Fcsp3 | 0.3793103448275862 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-,(4aS,5R,6S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 586.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9916137714285744 |
| Inchi | InChI=1S/C29H30O13/c1-2-16-17-6-7-38-27(37)18(17)11-39-28(16)40-12-21-23(33)24(34)25(35)29(41-21)42-26(36)14-9-19(31)22(20(32)10-14)13-4-3-5-15(30)8-13/h2-5,8-11,16-17,21,23-25,28-35H,1,6-7,12H2 |
| Smiles | C=CC1C2CCOC(=O)C2=COC1OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)O)C5=CC(=CC=C5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients