(1S,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-4-methyl-2-prop-1-en-2-ylpent-3-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162972909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-4-methyl-2-prop-1-en-2-ylpent-3-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C37H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZUJAINDKKZYAV-AAXMREPPSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -4.011 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.157 |
| Compound Name | (1S,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-4-methyl-2-prop-1-en-2-ylpent-3-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.044722813953491 |
| Inchi | InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/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](C=C(C)C)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients