Henricine B
PubChem CID: 42604341
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| Compound Synonyms | Henricine B, CHEBI:68172, Q27136664 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QERLLOLWIRILQQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Henricine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.712094857142858 |
| Inchi | InChI=1S/C22H28O6/c1-13(12-28-15(3)23)14(2)22(16-6-8-18(24)20(10-16)26-4)17-7-9-19(25)21(11-17)27-5/h6-11,13-14,22,24-25H,12H2,1-5H3 |
| Smiles | CC(COC(=O)C)C(C)C(C1=CC(=C(C=C1)O)OC)C2=CC(=C(C=C2)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients