Gerontoxanthone B
PubChem CID: 14259057
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | gerontoxanthone B, 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-one, CHEMBL478938, BDBM50067590, 121825-53-4 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10276, P35869 |
| Iupac Name | 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT3201 |
| Xlogp | 5.3 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGFMLQQVQWNWFN-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.459 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.034 |
| Compound Name | Gerontoxanthone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.202463979310346 |
| Inchi | InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3 |
| Smiles | CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all