(3R),(5R)-5-hydroxy-de-O-methyllasiodiplodin
PubChem CID: 46896124
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| Compound Synonyms | (3R),(5R)-5-hydroxy-de-O-methyllasiodiplodin, (4R,6R)-6,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one, (4R,6R)-6,14,16-trihydroxy-4-methyl-3-oxabicyclo(10.4.0)hexadeca-1(12),13,15-trien-2-one, CHEBI:199644, (3R),(5R)-5- hydroxy-de-O-methyllasiodiplodin |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6R)-6,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQJJJIPGQCKGDU-ZYHUDNBSSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.3 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.508 |
| Compound Name | (3R),(5R)-5-hydroxy-de-O-methyllasiodiplodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.156979971428571 |
| Inchi | InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients