(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 122178787
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3581352 |
|---|---|
| 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 | (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGEXXFMIHPTSAT-YQFJPLGNSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.487 |
| Compound Name | (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-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 | -5.539208709090911 |
| Inchi | InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)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(=CCCC1(C(CC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C=C4)O)OC)O)O)C)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