Norswertianolin
PubChem CID: 5281659
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| Compound Synonyms | Norswertianolin, 54954-12-0, CCRIS 5473, CHEBI:7638, 1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, 3,5,8-Trihydroxyxanthone-1-O-glucoside, 8-(beta-D-Glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one, bellidin-8-O-beta-D-glucopyranoside, 9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-, DTXSID70203480, 4,6,8-trihydroxy-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside, 1,3,5-Trihydroxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9H-xanthen-9-one, 1,3,5-trihydroxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyxanthen-9-one, 8FEU38L6GD, CHEMBL512072, SCHEMBL23782036, 8-O-Glucosyldesmethylbellidifolin, DTXCID70125971, Demethylbellidifolin-8-O-glucoside, HY-N6617, BDBM50611850, AKOS040758190, DA-56262, MS-27410, CS-0034378, E88785, 1,3,5,8-Tetrahydroxyxanthen-9-one 8-glucoside, AA-504/21125007, 3-O-Demethylbellidifolin 8-O-beta-D-glucopyranoside, 1,3,5-Trihydroxyxanthone 8-O-beta-D-glucopyranoside, Q27089366, 1,3,5-trihydroxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))O))))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P22303, P21397, P27338 |
| Iupac Name | 1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H18O11 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYWLBRTZOYHDOU-FJMCMGCSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.705 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.032 |
| Synonyms | norswertianolin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Norswertianolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 422.3 |
| 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 |
| Esol | -3.1287537333333337 |
| Inchi | InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1 |
| Smiles | C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| 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 Calophyllum Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Drypetes Molunduana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lophozia Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rhodiola Heterodonta (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Wettsteinia Inversa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all