merulins B
PubChem CID: 46887505
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| Compound Synonyms | merulins B, CHEMBL1098423 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VHPSGJANMAETOL-HBJVGIJOSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | merulins B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-2,2-dimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.8091149999999996 |
| Inchi | InChI=1S/C14H22O5/c1-12(2)4-3-9(16)11-13(12)5-6-14(17,8-15)10(7-13)18-19-11/h10-11,15,17H,3-8H2,1-2H3/t10-,11-,13-,14-/m1/s1 |
| Smiles | CC1(CCC(=O)[C@@H]2[C@]13CC[C@]([C@@H](C3)OO2)(CO)O)C |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients