Neocryptomerin
PubChem CID: 5320065
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| Compound Synonyms | Neocryptomerin, 20931-36-6, 5,7-dihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-2-(4-hydroxyphenyl)chromen-4-one, 5,7-Dihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5,7-dihydroxy-6-(4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy)-2-(4-hydroxyphenyl)chromen-4-one, HY-N10871, AKOS040735368, DB-295883, CS-0637305, 5,7-Dihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxo-4h-1-benzopyran-2-yl )phenoxy]-2-(4-hydroxyphenyl )-4h-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEMFTKDEHYFESW-UHFFFAOYSA-N |
| Fcsp3 | 0.032258064516129 |
| Logs | -4.191 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.436 |
| Compound Name | Neocryptomerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.058205175609758 |
| Inchi | InChI=1S/C31H20O10/c1-38-19-10-20(33)28-21(34)12-24(40-26(28)11-19)16-4-8-18(9-5-16)39-31-23(36)14-27-29(30(31)37)22(35)13-25(41-27)15-2-6-17(32)7-3-15/h2-14,32-33,36-37H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients