Lespeflorin A3
PubChem CID: 25243166
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| Compound Synonyms | Lespeflorin A3, CHEBI:66560, (2S)-7-hydroxy-2',2'-dimethyl-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one, CHEMBL550552, DTXSID401117036, 1108717-51-6, Q27135172, (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-7-Hydroxy-2a(2),2a(2)-dimethyl-6,8-bis(3-methyl-2-buten-1-yl)[2,6a(2)-bi-2H-1-benzopyran]-4(3H)-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAZBMMMZQLNWMN-MHZLTWQESA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.835 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.039 |
| Compound Name | Lespeflorin A3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.232384070588236 |
| Inchi | InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C |
| Nring | 4.0 |
| 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