LOTUS: Natural Products Online

Q7271328

[object Object]

Name	Quercetin 3-sulfate
Wikidata	Q7271328
Mol. formula	C15H10O10S
CAS registry number	-
Mol. weight	382.3006

Representations

Temporary LOTUS id	LTS0199213
Name	Quercetin 3-sulfate
Canonical SMILES	O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
2D SMILES	O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
IUPAC name	[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid
InChI	InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
InChIKey	DNAYVNOVGHZZLH-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccccc2CC=C1c3ccccc3

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polygonaceae	Persicaria	Persicaria hydropiper
Plantae	Tracheophyta	Polygonaceae	Polygonum	Polygonum hydropiper

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Polygonaceae	Persicaria	Persicaria hydropiper

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polygonaceae	Persicaria	Persicaria hydropiper
Plantae	Tracheophyta	Polygonaceae	Polygonum	Polygonum hydropiper

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum androsaemum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Oenanthe	Oenanthe crocata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Inula	Inula britannica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum androsaemum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum androsaemum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Onagraceae	Oenothera	Oenothera speciosa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Flaveria	Flaveria chloraefolia

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Flavonols

Molecular Properties

Total atom number	36
Heavy atom number	26
Bond count	28
Number of carbons	15
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1
Alogp	1.76
Alogp2	3.08
Apol	43.9879
Bpol	22.1981
EccentricConnectivityIndexDescriptor	434
FmfDescriptor	0.6154
Fsp3	0
FragmentComplexityDescriptor	794.11
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1509
Xlogp	1.171
ZagrebIndex	142
TopoPSA	183.11