Lespeflorin D1
PubChem CID: 25227610
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| Compound Synonyms | Lespeflorin D1, CHEBI:66609, (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, CHEMBL554273, DTXSID401102685, 1108717-65-2, Q27135226, (3R)-2,3-Dihydro-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCHYGHACCAXWJR-NRFANRHFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.025 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.232 |
| Compound Name | Lespeflorin D1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.249781812903226 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@H](C2=O)C3=C(C(=C(C=C3)O)CC=C(C)C)OC)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