Nigrolineaquinone A
PubChem CID: 11373241
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| Compound Synonyms | Nigrolineaquinone A, 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione, 4-hydroxy-5-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-3,5-diene-1,2-dione, 643026-21-5 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C27H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVQBZDGLZWKDHW-VOLDSXALSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.117 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.907 |
| Compound Name | Nigrolineaquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 410.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.164207600000001 |
| Inchi | InChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+ |
| Smiles | CC1=CC(=O)C(=O)C(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients