Sanggenol A
PubChem CID: 15233693
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| Compound Synonyms | Sanggenol A, 174423-30-4, (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, CHEMBL4168945, 5,7,2',4'-Tetrahydroxy-3'-geranylflavanone, 4H-1-Benzopyran-4-one, 2-[3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-, (2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, SCHEMBL24886230, HY-N1322, BDBM50291291, LMPK12140495, AKOS040760689, DA-57652, CS-0016726, G89070 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT1464 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNPMSYLDWCXEOI-CEMXSPGASA-N |
| Fcsp3 | 0.32 |
| Logs | -3.205 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.705 |
| Compound Name | Sanggenol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.110808212903226 |
| Inchi | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-17-19(27)10-9-18(25(17)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients