Trisflavaspidic acid
PubChem CID: 181469
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| Compound Synonyms | 36253-23-3, Trisflavaspidic acid, DTXSID40957640, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4- dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-(1-oxobutyl)-5-((2,4,6- trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)phenyl)methyl)-, 2-Butanoyl-4-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[[3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAWQELJXNKRLJI-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.639 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.469 |
| Compound Name | Trisflavaspidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.833731970212768 |
| Inchi | InChI=1S/C35H42O12/c1-7-10-20(36)23-27(40)15(4)26(39)16(29(23)42)13-17-28(41)18(31(44)24(30(17)43)21(37)11-8-2)14-19-32(45)25(22(38)12-9-3)34(47)35(5,6)33(19)46/h39-46H,7-14H2,1-6H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all