2-Acetyl-4-[[3-butanoyl-5-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID: 15081407
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| Compound Synonyms | CHEMBL3706848 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[[3-butanoyl-5-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT865 |
| Xlogp | 3.8 |
| Molecular Formula | C33H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJORKGFJRLHBTF-UHFFFAOYSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -1.057 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.415 |
| Compound Name | 2-Acetyl-4-[[3-butanoyl-5-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.124927666666668 |
| Inchi | InChI=1S/C33H38O12/c1-8-10-19(36)21-24(38)14(11-16-26(40)20(13(3)34)30(44)32(4,5)28(16)42)23(37)15(25(21)39)12-17-27(41)22(18(35)9-2)31(45)33(6,7)29(17)43/h37-43H,8-12H2,1-7H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients