2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-methoxyphenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde
PubChem CID: 155523798
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| Compound Synonyms | CHEMBL4454008 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-methoxyphenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPSXLZSRBBHPNA-VCHYOVAHSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -2.18 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.074 |
| Compound Name | 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-methoxyphenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.267262463157897 |
| Inchi | InChI=1S/C31H34O7/c1-17(2)8-7-9-18(3)10-11-19-23(33)15-24(34)26(29(19)36-6)30-22(16-32)21-14-25(35)28-20(27(21)37-30)12-13-31(4,5)38-28/h8,10,12-16,33-35H,7,9,11H2,1-6H3/b18-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C2=C(C3=CC(=C4C(=C3O2)C=CC(O4)(C)C)O)C=O)OC)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients