(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-2-O-beta-D-glucopyranosyl-L-arabinitol
PubChem CID: 123132010
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| Compound Synonyms | CHEBI:131834, 6-[beta-D-glucosyl-(1->2)-alpha-L-arabinosyl]luteolin, 6-C-[beta-D-glucosyl-(1->2)-alpha-L-arabinosyl]luteolin, luteolin 6-C-(2''-O-beta-D-glucosyl-alpha-L-arabinoside), luteolin 6-C-[beta-D-glucosyl-(1->2)-alpha-L-arabinoside], luteolin 6-C-(2''-O-beta-D-glucopyranosyl-alpha-L-arabinopyranoside), (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-2-O-beta-D-glucopyranosyl-L-arabinitol |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | True |
| Molecular Formula | C26H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCAPMENNDVENSK-XAYOXWHSSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-2-O-beta-D-glucopyranosyl-L-arabinitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8417494878048808 |
| Inchi | InChI=1S/C26H28O15/c27-6-16-20(34)22(36)23(37)26(40-16)41-25-19(33)13(32)7-38-24(25)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients