LOTUS: Natural Products Online

Q105222915

[object Object]

Name	(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{4-[(1z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
Wikidata	Q105222915
Mol. formula	C17H24O9
CAS registry number	-
Mol. weight	372.3677

Representations

Temporary LOTUS id	LTS0220932
Name	(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{4-[(1z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
Canonical SMILES	COc1cc(/C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILES	COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
IUPAC name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
InChI	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3-/t12-,13-,14+,15-,17+/m1/s1
InChIKey	QJVXKWHHAMZTBY-CZZVJJMOSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Trochodendraceae	Tetracentron	Tetracentron sinense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Saussurea	Saussurea controversa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fagaceae	Fagus	Fagus grandifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Prunus	Prunus ssiori

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Breynia	Breynia fruticosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Broussonetia	Broussonetia papyrifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Salacia	Salacia chinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex rotunda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fagaceae	Fagus	Fagus sylvatica

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Terpenoids	Phenylpropanoids (C6-C3)\|Monoterpenoids	Cinnamic acids and derivatives\|Menthane monoterpenoids

Molecular Properties

Total atom number	50
Heavy atom number	26
Bond count	27
Number of carbons	17
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	-0.51
Alogp2	0.26
Apol	53.141
Bpol	33.901
EccentricConnectivityIndexDescriptor	519
FmfDescriptor	0.5
Fsp3	0.5294
FragmentComplexityDescriptor	1951.09
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	1669
Xlogp	-0.337
ZagrebIndex	128
TopoPSA	138.07