Nigrolineaxanthone O
PubChem CID: 11338893
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| Compound Synonyms | NIGROLINEAXANTHONE O, CHEMBL464127, 1,3,5-trihydroxy-8-(3-methoxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one, 643026-16-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-8-(3-methoxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLDJJUOXMZUESE-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Nigrolineaxanthone O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.133021733333335 |
| Inchi | InChI=1S/C24H28O6/c1-13(2)6-8-15-17(26)12-18-20(21(15)27)22(28)19-14(10-11-24(3,4)29-5)7-9-16(25)23(19)30-18/h6-7,9,12,25-27H,8,10-11H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)OC)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients