Swertiajaponin 3'-O-gentiobioside
PubChem CID: 44258374
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| Compound Synonyms | Swertiajaponin 3'-O-gentiobioside, LMPK12111036 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)C2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))OC)))))))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-hydroxy-2-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O21 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | VMJVTNFHNNWHNY-FUYNLTIQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | swertiajaponin-3'-o-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Swertiajaponin 3'-O-gentiobioside |
| Exact Mass | 786.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 786.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17?,18?,19?,22-,23-,24-,26+,27+,28+,29?,30?,31?,32+,33-,34-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)[C@H]6C([C@H]([C@@H](C(O6)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 Phragmites Australis (Plant) Rel Props:Reference:ISBN:9788185042114