Paucinervin B
PubChem CID: 46912848
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| Compound Synonyms | PAUCINERVIN B, methyl 2,4-dihydroxy-6-(2-hydroxy-3,6-dimethoxy-5-(3-methylbut-2-enyl)phenoxy)benzoate, methyl 2,4-dihydroxy-6-[2-hydroxy-3,6-dimethoxy-5-(3-methylbut-2-enyl)phenoxy]benzoate, CHEMBL1254021 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4-dihydroxy-6-[2-hydroxy-3,6-dimethoxy-5-(3-methylbut-2-enyl)phenoxy]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCTJATYMYSSRPZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.845 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.354 |
| Compound Name | Paucinervin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.061379896551725 |
| Inchi | InChI=1S/C21H24O8/c1-11(2)6-7-12-8-16(26-3)18(24)20(19(12)27-4)29-15-10-13(22)9-14(23)17(15)21(25)28-5/h6,8-10,22-24H,7H2,1-5H3 |
| Smiles | CC(=CCC1=CC(=C(C(=C1OC)OC2=CC(=CC(=C2C(=O)OC)O)O)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all