(8S)-8-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 145960559
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| Compound Synonyms | CHEMBL4164709, BDBM50278904 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-8-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 4.0 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJKDMNVGMFRHGQ-MDYZWHIJSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.15 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.791 |
| Compound Name | (8S)-8-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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 | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.142287270588236 |
| Inchi | InChI=1S/C26H32O8/c1-25(2,31)7-5-8-26(3)9-6-15-19(34-26)13-20-22(23(15)29)16(27)12-18(33-20)14-10-17(28)24(30)21(11-14)32-4/h10-11,13,18,28-31H,5-9,12H2,1-4H3/t18-,26?/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C(=C4)OC)O)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