Lespeflorin B2
PubChem CID: 23958195
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| Compound Synonyms | Lespeflorin B2, CHEBI:66561, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL564362, ACon1_002438, DTXSID801110468, NCGC00169847-01, 1108717-54-9, BRD-K96635584-001-01-5, Q27135173, (2R,3R)-2,3-Dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITVZAHAQSAAKJV-BJKOFHAPSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.739 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.442 |
| Compound Name | Lespeflorin B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.797362800000002 |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-17-13-20-22(28)23(29)24(16-8-10-18(26)11-9-16)30-25(20)19(21(17)27)12-6-15(3)4/h5-6,8-11,13,23-24,26-27,29H,7,12H2,1-4H3/t23-,24+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all