Garcinielliptone F
PubChem CID: 24799154
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| Compound Synonyms | GARCINIELLIPTONE F, CHEMBL404051 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,5-bis(3-methylbut-2-enyl)-7-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Is Pains | True |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZLTYFKCXDZVOR-JQUGNBNZSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Garcinielliptone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.495043490909092 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,42H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37-,38-/m0/s1 |
| Smiles | CC(=CCC1=C([C@@]2(C[C@@H](C([C@@](C1=O)(C2=O)C(=O)C3=CC(=C(C=C3)O)O)(C)C)C[C@H](CCC(=C)C)C(=C)C)CC=C(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients