6-Farnesyl-3',4',5,7-tetrahydroxyflavanone
PubChem CID: 15341467
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| Compound Synonyms | 6-Farnesyl-3',4',5,7-tetrahydroxyflavanone, (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one, (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)-2,3-dihydrochromen-4-one, SCHEMBL12909498, SCHEMBL16105743, LMPK12140409, 156499-53-5 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRKJFBOJYRJRNL-JKVPGZLTSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.433 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.322 |
| Compound Name | 6-Farnesyl-3',4',5,7-tetrahydroxyflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.372661066666668 |
| Inchi | InChI=1S/C30H36O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-22-24(32)16-28-29(30(22)35)26(34)17-27(36-28)21-12-14-23(31)25(33)15-21/h7,9,11-12,14-16,27,31-33,35H,5-6,8,10,13,17H2,1-4H3/b19-9+,20-11+/t27-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Libanothamnus Occultus (Plant) Rel Props:Source_db:cmaup_ingredients