Swertiapuniside
PubChem CID: 5487497
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Swertiapuniside, Swertia-puniside, 143986-29-2, DTXSID30162589, 1,5,8-Trihydroxy-3-methoxyxanthone-8-O-beta-D-glucopyranosyl(1-6)-O-beta-D-glucopyranoside, 1,5,8-trihydroxy-3-methoxy-xanthone-8-O-beta-D-glucopyranosyl(1-6)-O-beta-D-glucopyranoside, 9H-Xanthen-9-one, 8-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,5-dihydroxy-3-methoxy-, DTXCID0085080, 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))OC)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O16 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 |
| Inchi Key | FUGLBEBIZNJPSY-MYDOPKHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1,5,8-trihydroxy-3-methoxy-xanthone-8-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Swertiapuniside |
| Exact Mass | 598.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 598.5 |
| 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/C26H30O16/c1-37-8-4-10(29)15-12(5-8)39-24-9(28)2-3-11(16(24)19(15)32)40-26-23(36)21(34)18(31)14(42-26)7-38-25-22(35)20(33)17(30)13(6-27)41-25/h2-5,13-14,17-18,20-23,25-31,33-36H,6-7H2,1H3/t13-,14-,17-,18-,20+,21+,22-,23-,25-,26-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788171360536