garcinielliptone FA
PubChem CID: 11223975
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| Compound Synonyms | Garcinielliptone FA, (2S,3S,4S)-1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methylbut-2-enyl)-4-(3-methylbut-3-enyl)-3-prop-1-en-2-yloct-6-en-1-one, CHEMBL469842, 863311-82-4 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4S)-1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methylbut-2-enyl)-4-(3-methylbut-3-enyl)-3-prop-1-en-2-yloct-6-en-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Is Pains | False |
| Molecular Formula | C29H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTCPKFHUPWTJSP-HWUUJZMBSA-N |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 12.0 |
| Compound Name | garcinielliptone FA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.318 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.828174406451615 |
| Inchi | InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3/t24-,27+,29-/m0/s1 |
| Smiles | CC(=CC[C@H](CCC(=C)C)[C@@H](C(=C)C)[C@](C)(CC=C(C)C)C(=O)C1=CC(=CC=C1)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients