Guttiferone I
PubChem CID: 44584005
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| Compound Synonyms | Guttiferone I, (1R,3E,5S,6R,7S)-3-((3,4-dihydroxyphenyl)-hydroxymethylidene)-7-((2E)-3,7-dimethylocta-2,6-dienyl)-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo(3.3.1)nonane-2,4,9-trione, (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione, 865096-00-0 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Molecular Formula | C43H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIGOXQQRSUDJCL-KJLWUZBSSA-N |
| Fcsp3 | 0.5116279069767442 |
| Logs | -3.945 |
| Rotatable Bond Count | 13.0 |
| Logd | 6.403 |
| Compound Name | Guttiferone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.937284444897958 |
| Inchi | InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-46H,11-12,15,18,22-24,26H2,1-10H3/b31-16+,37-36+/t33-,41+,42-,43+/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)([C@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients