(5S,6S)-5-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]cyclohept-2-en-1-one
PubChem CID: 162962034
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6S)-5-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]cyclohept-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSKGJESYXYEJPI-IUJWURMNSA-N |
| Fcsp3 | 0.1481481481481481 |
| Logs | -3.404 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.492 |
| Compound Name | (5S,6S)-5-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]cyclohept-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4397508 |
| Inchi | InChI=1S/C27H24O5/c28-21-7-3-17(4-8-21)1-2-18-11-23(30)16-27(19-5-9-22(29)10-6-19)26(12-18)20-13-24(31)15-25(32)14-20/h1-11,13-15,26-29,31-32H,12,16H2/b2-1+/t26-,27-/m1/s1 |
| Smiles | C1[C@@H]([C@H](CC(=O)C=C1/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC(=CC(=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients