(1S,3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-5-(3-methylbut-2-enyl)-9-oxo-3-prop-1-en-2-yl-3,4-dihydro-2H-xanthene-1-carboxylic acid
PubChem CID: 134132405
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| Compound Synonyms | CHEMBL3907649 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-5-(3-methylbut-2-enyl)-9-oxo-3-prop-1-en-2-yl-3,4-dihydro-2H-xanthene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C32H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPPNPSACVAWAKJ-KBYSPSASSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.675 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.547 |
| Compound Name | (1S,3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-5-(3-methylbut-2-enyl)-9-oxo-3-prop-1-en-2-yl-3,4-dihydro-2H-xanthene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.185666589743591 |
| Inchi | InChI=1S/C32H40O7/c1-17(2)9-8-10-20(7)13-14-32(31(37)38)16-22(19(5)6)27(35)30-26(32)28(36)25-24(34)15-23(33)21(29(25)39-30)12-11-18(3)4/h9,11,13,15,22,27,33-35H,5,8,10,12,14,16H2,1-4,6-7H3,(H,37,38)/b20-13+/t22-,27-,32+/m1/s1 |
| Smiles | CC(=CCC/C(=C/C[C@@]1(C[C@@H]([C@H](C2=C1C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C(=C)C)C(=O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients