(8S)-5-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 71659766
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2387714, BDBM50278918 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P08246 |
| Iupac Name | (8S)-5-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHYMKZKAVOUQFT-HSYKDVHTSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.726 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.959 |
| Compound Name | (8S)-5-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.363692485714288 |
| Inchi | InChI=1S/C27H34O8/c1-26(2,31)8-6-9-27(3)10-7-16-19(35-27)14-20-23(24(16)29)17(28)13-18(34-20)15-11-21(32-4)25(30)22(12-15)33-5/h11-12,14,18,29-31H,6-10,13H2,1-5H3/t18-,27?/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C(=C4)OC)O)OC)O)CCCC(C)(C)O |
| 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;npass_chem_all