4H-1-Benzopyran-4-one, 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-
PubChem CID: 5481220
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| Compound Synonyms | 4H-1-Benzopyran-4-one, 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-, 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-5,7-dihydroxy-2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methylbut-2-enyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C50H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABNFRSPAJQWBFS-QJODFBJXSA-N |
| Fcsp3 | 0.28 |
| Logs | -0.946 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.115 |
| Compound Name | 4H-1-Benzopyran-4-one, 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 828.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.331193131147543 |
| Inchi | InChI=1S/C50H52O11/c1-25(2)8-12-32-38(52)17-16-34(46(32)57)47(58)43-36(31-14-10-29(51)22-39(31)53)20-28(7)21-37(43)44-41(55)24-42(56)45-48(59)35(13-9-26(3)4)49(61-50(44)45)33-15-11-30(23-40(33)54)60-19-18-27(5)6/h8-11,14-18,21-24,36-37,43,51-57H,12-13,19-20H2,1-7H3/t36-,37-,43-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)OCC=C(C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients