LOTUS: Natural Products Online

Q27136117

[object Object]

Name	(+)-(7s,8s)-guaiacylglycerol
Wikidata	Q27136117
Mol. formula	C10H14O5
CAS registry number	-
Mol. weight	214.2156

Representations

Temporary LOTUS id	LTS0266474
Name	(+)-(7s,8s)-guaiacylglycerol
Canonical SMILES	COc1cc([C@H](O)[C@@H](O)CO)ccc1O
2D SMILES	COc1cc(C(O)C(O)CO)ccc1O
IUPAC name	(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
InChI	InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m0/s1
InChIKey	LSKFUSLVUZISST-WPRPVWTQSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1

Organism taxonomy

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Cupressaceae	Juniperus	Juniperus communis
Eukaryota	Viridiplantae	Streptophyta	Cupressaceae	Juniperus	Juniperus communis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cupressaceae	Juniperus	Juniperus communis
Eukaryota	Archaeplastida	Streptophyta	Cupressaceae	Juniperus	Juniperus communis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Cupressaceae	Juniperus	Juniperus communis
Plantae	Tracheophyta	Cupressaceae	Juniperus	Juniperus communis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Tarenna	Tarenna attenuata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Bambusa	Bambusa emeiensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Soymida	Soymida febrifuga

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Miliusa	Miliusa balansae

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Lignans\|	Minor lignans\|

Molecular Properties

Total atom number	29
Heavy atom number	15
Bond count	15
Number of carbons	10
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1
Alogp	-0.08
Alogp2	0.01
Apol	30.9451
Bpol	17.2209
EccentricConnectivityIndexDescriptor	181
FmfDescriptor	0.4
Fsp3	0.4
FragmentComplexityDescriptor	631.05
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	372
Xlogp	-0.826
ZagrebIndex	70
TopoPSA	90.15