(8S)-5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 71659628
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| Compound Synonyms | CHEMBL2387712, BDBM50278949 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P08246 |
| Iupac Name | (8S)-5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C26H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKVINBILQDMNEH-DQUNLGLBSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.357 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.136 |
| Compound Name | (8S)-5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.277807909090911 |
| Inchi | InChI=1S/C26H32O7/c1-25(2,30)9-5-10-26(3)11-8-16-21(33-26)14-22-23(24(16)29)18(28)13-20(32-22)15-6-7-19(31-4)17(27)12-15/h6-7,12,14,20,27,29-30H,5,8-11,13H2,1-4H3/t20-,26?/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C=C4)OC)O)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