Dryocrassin ABBA
PubChem CID: 3082025
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| Compound Synonyms | Dryocrassin ABBA, 12777-70-7, Dryocrassin, 2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, CHEMBL4551878, DryocrassinABBA, Tetraalbaspidin ABBA, Dryocrassin-ABBA, DTXSID30925979, BCP29192, HY-N0530, BDBM50521985, AKOS030573552, 2,5-Cyclohexadien-1-one, 2,2'-(methylenebis((2,4,6-trihydroxy-5-(1-oxobutyl)-3,1-phenylene)methylene)bis(6-acetyl-3,5-dihydroxy-, DA-72912, MS-31524, PD118893, CS-0009063, 4,4'-{Methylenebis[(5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene]}bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one) |
|---|---|
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C43H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRVKSKWNDSLRBY-UHFFFAOYSA-N |
| Fcsp3 | 0.3953488372093023 |
| Logs | -1.189 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.395 |
| Compound Name | Dryocrassin ABBA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 820.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.438022674576272 |
| Inchi | InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryobalanops Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients