(2S)-2,5,7-trihydroxy-2-icosyl-3H-chromen-4-one
PubChem CID: 162935516
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,5,7-trihydroxy-2-icosyl-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C29H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIOOAVYFDWMZAD-LJAQVGFWSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.372 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.825 |
| Compound Name | (2S)-2,5,7-trihydroxy-2-icosyl-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.58321583529412 |
| Inchi | InChI=1S/C29H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)23-26(32)28-25(31)21-24(30)22-27(28)34-29/h21-22,30-31,33H,2-20,23H2,1H3/t29-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCC[C@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients