Radulifolin B
PubChem CID: 10660084
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| Compound Synonyms | radulifolin B, (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo(f)(1)benzofuran-2-one, (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one, CHEMBL476890, 340008-65-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCMSAPXDFYCBGJ-PWJLMRLQSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.872 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.644 |
| Compound Name | Radulifolin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6181584 |
| Inchi | InChI=1S/C16H20O4/c1-8-6-5-7-10-11(8)9(2)12-14(13(10)19-4)20-15(17)16(12,3)18/h8,18H,5-7H2,1-4H3/t8-,16-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C(C3=C(C(=C12)C)[C@](C(=O)O3)(C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Heterophylla (Plant) Rel Props:Source_db:npass_chem_all