Laxiflorin
PubChem CID: 42608009
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| Compound Synonyms | Laxiflorin, 5,7,4'-Trihydroxy-3'-methoxy-6-(beta-hydroxyethyl)-8-prenylflavanone, (2S)-5,7-dihydroxy-6-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEBI:178333, LMPK12140443, 180680-91-5 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSOXDOHWHXWKEQ-SFHVURJKSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.636 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.491 |
| Compound Name | Laxiflorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.741414800000001 |
| Inchi | InChI=1S/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)CCO)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients