(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 163047353
Connections displayed (default: 10).
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| Compound Synonyms | Garcimultiflorone E |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C38H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISSDTQKSAPGZMB-UWMGRSOSSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.039 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.246 |
| Compound Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(2S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.65959486666667 |
| Inchi | InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26-,27-,29?,37-,38+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC(C(=C)C)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients