Luzonidial B
PubChem CID: 9548911
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Luzonidial B, CHEBI:66600, (1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate, [(1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, ((1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate, Q27135215, 853308-48-2 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOKUHHOVWITKLG-DYKRAQSHSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -2.537 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.497 |
| Compound Name | Luzonidial B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0090514 |
| Inchi | InChI=1S/C19H18O6/c1-12(9-20)15-8-18(17(11-22)16(15)10-21)25-19(24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,18,22-23H,1,8,11H2/b7-4-/t15-,18+/m1/s1 |
| Smiles | C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\C2=CC=C(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients