(7S)-4-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID: 122178778
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| Compound Synonyms | CHEMBL3581344 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-4-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYOSUYSYAMBCFW-YQFJPLGNSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.922 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.366 |
| Compound Name | (7S)-4-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.473208709090911 |
| Inchi | InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3,30)23-11-16-20(33-23)13-22-24(25(16)29)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1 |
| Smiles | CC(=CCCC(C)(C1CC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C=C4)O)OC)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