Lespecyrtin E6
PubChem CID: 25208757
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| Compound Synonyms | Lespecyrtin E6, (6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, (6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, CHEMBL560646, 1103684-11-2 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTLAWTXYJBLWSZ-CYFREDJKSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.401 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.66 |
| Compound Name | Lespecyrtin E6 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3499620000000006 |
| Inchi | InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=C(C(=C4)O)CCC(C)(C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all