9H-Xanthen-9-one, 1,8-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy-
PubChem CID: 5745358
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| Compound Synonyms | Bellidifoloside, Isoswertianolin, 9H-Xanthen-9-one, 1,8-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy-, 53734-78-4, DTXSID30202015, 1,8-Dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy-9H-xanthen-9-one, DTXCID30124506 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6occcOC))ccc6c%10=O)))O)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,8-dihydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O11 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c(OC3CCCCO3)cccc12 |
| Inchi Key | TYODMTITEULVMF-DIKOWXHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoswertianolin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 9H-Xanthen-9-one, 1,8-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy- |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-10(3-2-8(22)14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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 Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084