Lespeflorin J2
PubChem CID: 25243077
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| Compound Synonyms | Lespeflorin J2, ((6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-8-yl)-(5,6-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl)methanone, [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone, CHEMBL556752 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C46H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVSGPDNIJGJLPD-LEEIDUJMSA-N |
| Fcsp3 | 0.2826086956521739 |
| Logs | -2.532 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.977 |
| Compound Name | Lespeflorin J2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 758.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.127642514285714 |
| Inchi | InChI=1S/C46H46O10/c1-22(2)8-12-26-35(47)17-16-30-42(26)54-21-34-31-19-33(39(50)28(13-9-23(3)4)43(31)55-45(30)34)41(52)38-32-20-37(49)40(51)29(14-10-24(5)6)44(32)56-46(38)27-15-11-25(53-7)18-36(27)48/h8-11,15-20,34,45,47-51H,12-14,21H2,1-7H3/t34-,45-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)C(=O)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C(C=C7)OC)O)O)CC=C(C)C)O)C |
| Nring | 7.0 |
| 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