Khelloside
PubChem CID: 441966
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| Compound Synonyms | KHELLOSIDE, Khellol glucoside, 17226-75-4, Khellinin, Khellosidum, Khellenin, Quelosido, Khellolglucoside, kelosido, UNII-ZX4FRZ5WJP, ZX4FRZ5WJP, Khellol beta-D-glucopyranoside, EINECS 241-263-3, NSC 82907, NSC-82907, 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one, DTXSID40878402, 7-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside, 5H-Furo(3,2-g)(1)benzopyran-5-one, 7-((beta-D-glucopyranosyloxy)methyl)-4-methoxy-, Glucopyranoside, (4-methoxy-5-oxo-5H-furo(3,2-g)(1)benzopyran-7-yl)methyl, beta-D-, 4-Methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5H-furo[3,2-g]chromen-5-one, Khelloside [INN:DCF], Khellosidum [INN-Latin], Quelosido [INN-Spanish], AC1L9C0T, KHELLOSIDE [INN], SureCN2110571, KHELLOL GLUCOSIDE [MI], Khelloside (Khellol-glucoside), CHEBI:6134, SCHEMBL2110571, CHEMBL3989710, MolPort-001-740-502, SJRACCTZSAUMGO-WIMVFMHDSA-N, DTXCID801016450, 4-methoxy-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5H-furo[3,2-g]chromen-5-one, MFCD01725347, ZINC04097843, AKOS022181400, Khelloside, >=95% (LC/MS-ELSD), NCGC00385505-01, NS00009089, C09011, 241-263-3, 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@@H]OCccc=O)cco6)cccc6OC)))cco5)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(COC2CCCCO2)OC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O10 |
| Scaffold Graph Node Bond Level | O=c1cc(COC2CCCCO2)oc2cc3occc3cc12 |
| Inchi Key | SJRACCTZSAUMGO-WIMVFMHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | khellinin, khellol glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cOC, coc |
| Compound Name | Khelloside |
| Exact Mass | 408.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 408.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1 |
| Smiles | COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:ISBN:9788185042053