Neomangiferin
PubChem CID: 6918448
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| Compound Synonyms | Neomangiferin, 64809-67-2, 7-O-beta-D-glucopyranosyl-mangiferin, MFCD04034741, 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, 2-(b-D-Glucopyranosyl)-7-(b-D-glucopyranosyloxy)-1,3,6-trihydroxy-9H-xanthen-9-one, 9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-7-(beta-D-glucopyranosyloxy)-1,3,6-trihydroxy-, Neomangiferin (Standard), Mangiferin-7-O-beta-glucoside, HY-N0723R, CHEBI:228891, DTXSID401317610, HY-N0723, AKOS025311536, CCG-270142, MN08123, AC-34872, AS-78360, CS-0009737, S3782, 1,3,6-Trihydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9H-xanthen-9-one, 1,3,6-TRIHYDROXY-2-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}XANTHEN-9-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CC(CC3CCCCC3)CCC2CC2CCC(C3CCCCC3)CC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC(OC3CCCCO3)CCC2OC2CCC(C3CCCCO3)CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O16 |
| Scaffold Graph Node Bond Level | O=c1c2cc(OC3CCCCO3)ccc2oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | VUWOVGXVRYBSGI-IRXABLMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 7-o-beta-d-glucopyranosyl-mangiferin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Neomangiferin |
| Exact Mass | 584.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 584.5 |
| 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/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1 |
| Smiles | C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Anemarrhena Asphodeloides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11596333