Sarcandralactone B
PubChem CID: 44627499
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| Compound Synonyms | SARCANDRALACTONE B, (4aS,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,7,8,9,9a-hexahydrobenzo(f)(1)benzofuran-2-one, (4aS,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one, CHEMBL1085417 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | USNIKHVJRCUVQY-RMRHIDDWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | Sarcandralactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.3056963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,11-13,16H,5-7H2,1-3H3/t11-,12-,13+,15+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@H]3C2)C)C)O |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O3 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients