Paeonin C
PubChem CID: 44233425
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| Compound Synonyms | Paeonin C, CHEMBL560121 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,5R)-3-methoxy-8-methyl-4-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxabicyclo[3.3.1]non-7-en-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Is Pains | False |
| Molecular Formula | C17H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMNBOKMNIVQDNN-MCCSOQQISA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Paeonin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 372.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5616940000000004 |
| Inchi | InChI=1S/C17H24O9/c1-7-4-10(19)9-5-17(7,25-15(23-3)8(9)2)26-16-14(22)13(21)12(20)11(6-18)24-16/h4,9,11-16,18,20-22H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,15?,16+,17+/m1/s1 |
| Smiles | CC1=CC(=O)[C@@H]2C[C@]1(OC(C2=C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients