4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside
PubChem CID
53324084
Structure
Molecular Formula
Synonyms
- 18467-06-6
- CHEBI:68350
- 4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-
- CHEMBL1689264
Molecular Weight
608.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-08-19
- Modify:2025-01-25
Description
4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It is functionally related to a kaempferol.
4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside has been reported in Lepisorus contortus with data available.
Chemical Structure Depiction
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
DDCXRGLXWQTCFL-ZREHCGJISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H32O15
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 18467-06-6
- CHEBI:68350
- 4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-
- CHEMBL1689264
- 7-rutinosyl-3-methoxy-kaempferol
- DTXSID601104594
- FS-10560
- Q27136848
- 5-Hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
- 7-[[6-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
608.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
608.17412031 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
608.17412031 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
234 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1000
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-onehttps://commonchemistry.cas.org/detail?cas_rn=18467-06-6
- EPA DSSTox7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-onehttps://comptox.epa.gov/dashboard/DTXSID601104594CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinosidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68350
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinosidehttps://www.wikidata.org/wiki/Q27136848LOTUS Treehttps://lotus.naturalproducts.net/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSIsokaempferide 7-rutinosidehttps://lipidmaps.org/databases/lmsd/LMPK12112671Lipid Classificationhttps://www.lipidmaps.org/
- Natural Product Activity and Species Source (NPASS)
- Wikidata4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinosidehttps://www.wikidata.org/wiki/Q27136848
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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