4-Hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID: 122178790
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| Compound Synonyms | CHEMBL3581359 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTGUNSGYPQJOLT-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.745 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.491 |
| Compound Name | 4-Hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.389308212903226 |
| Inchi | InChI=1S/C25H28O6/c1-14(2)5-4-10-25(3,29)22-11-17-20(31-22)13-21-23(24(17)28)18(27)12-19(30-21)15-6-8-16(26)9-7-15/h5-9,13,19,22,26,28-29H,4,10-12H2,1-3H3 |
| Smiles | CC(=CCCC(C)(C1CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients