Moudanpioside F
PubChem CID: 21631108
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| Compound Synonyms | Moudanpioside F, (1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybicyclo(3.1.1)hept-3-en-2-one, (1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]hept-3-en-2-one, CHEMBL2205293 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]hept-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDRABVWFLVVWRI-VCRUDBCKSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.618 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.864 |
| Compound Name | Moudanpioside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2620320000000005 |
| Inchi | InChI=1S/C16H24O8/c1-7-3-9(19)8-4-16(7,15(8,2)6-18)24-14-13(22)12(21)11(20)10(5-17)23-14/h3,8,10-14,17-18,20-22H,4-6H2,1-2H3/t8-,10+,11+,12-,13+,14-,15-,16-/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2C[C@]1([C@@]2(C)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all