Onind
PubChem CID: 14057345
Connections displayed (default: 10).
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| Compound Synonyms | onind |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-[[2,6-dihydroxy-3,3-dimethyl-5-(2-methylpropanoyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C36H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRQJUGODOJJIRJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -0.542 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.362 |
| Compound Name | Onind |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.940363200000004 |
| Inchi | InChI=1S/C36H44O12/c1-13(2)23(37)20-27(41)16(11-18-29(43)21(24(38)14(3)4)33(47)35(7,8)31(18)45)26(40)17(28(20)42)12-19-30(44)22(25(39)15(5)6)34(48)36(9,10)32(19)46/h13-15,40-46H,11-12H2,1-10H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients