Nigrolineaxanthone P
PubChem CID: 11430697
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| Compound Synonyms | NIGROLINEAXANTHONE P, CHEMBL462706, 2-(3-ethoxy-3-methylbutyl)-1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)xanthen-9-one, 643026-17-9 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-ethoxy-3-methylbutyl)-1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQWFDJXIXDPPCM-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Nigrolineaxanthone P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5417988000000005 |
| Inchi | InChI=1S/C25H32O7/c1-6-31-25(4,5)12-10-15-17(27)13-18-20(21(15)28)22(29)19-14(9-11-24(2,3)30)7-8-16(26)23(19)32-18/h7-8,13,26-28,30H,6,9-12H2,1-5H3 |
| Smiles | CCOC(C)(C)CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients