Edgeworoside C
PubChem CID: 101835682
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| Compound Synonyms | Edgeworoside C, HY-N10029, CS-0253702 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC(C3C(CC4CCCCC4)CCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))ccO)cccc6oc=O)cc6 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(C3C(OC4CCCCO4)CCC4CCC(O)OC43)C2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H20O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(-c3c(OC4CCCCO4)ccc4ccc(=O)oc34)c2o1 |
| Inchi Key | DQEAAVKYRCHQOQ-NYPUNPOJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | edgeworoside c |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Edgeworoside C |
| Exact Mass | 468.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H20O10/c1-10-19(28)20(29)21(30)24(31-10)32-14-7-3-12-5-9-16(27)34-23(12)18(14)17-13(25)6-2-11-4-8-15(26)33-22(11)17/h2-10,19-21,24-25,28-30H,1H3/t10-,19-,20+,21+,24-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C=C5)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Edgeworthia Gardneri (Plant) Rel Props:Reference:ISBN:9788185042145