Paeoniflorigenone
PubChem CID: 133475
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| Compound Synonyms | Paeoniflorigenone, 80454-42-8, [(1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate, 2,5-Methano-1,3-benzodioxol-6(3aH)-one, 8-((benzoyloxy)methyl)tetrahydro-3a-hydroxy-7a-methyl-, (2S-(2alpha,3abeta,5alpha,7abeta,8R*))-, CHEBI:132788, ((1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo(4.3.1.03,8)decan-10-yl)methyl benzoate, CHEMBL1077668, DTXSID201001249, ((2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl)methyl benzoate, [(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate, BDBM50378697, (3a-Hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl)methyl benzoate |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P07943 |
| Iupac Name | [(1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BANPEMKDTXIFRE-GMKCAIKYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.662 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.142 |
| Compound Name | Paeoniflorigenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.271858478260869 |
| Inchi | InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1 |
| Smiles | C[C@@]12CC(=O)[C@H]3C[C@@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)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 Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all