Isoswertisin 4'-O-glucoside
PubChem CID: 44258348
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| Compound Synonyms | Isoswertisin 4'-O-glucoside, LMPK12111005 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))OC)))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-7-methoxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | ZCDDNVDFOHBRBE-SKDSQZTMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isoswertisin-4'-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isoswertisin 4'-O-glucoside |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,22+,23?,24?,25?,27+,28-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:ISBN:9788185042084