Pendulone
PubChem CID: 5320464
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| Compound Synonyms | Pendulone, 69359-09-7, 5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione, 7-Hydroxy-3',4'-dimethoxyisoflavanquinone, 5-(7-Hydroxychroman-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione, SCHEMBL13660140, CHEBI:193416, HY-N7985, LMPK12080052, AKOS040760620, FS-7215, DA-56682, CS-0138926, E88871 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHZOHJDZQPQBSW-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Pendulone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9301592782608696 |
| Inchi | InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3 |
| Smiles | COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients