LOTUS: Natural Products Online

Q105173669

[object Object]

Name	3-{4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-3,5-dimethoxyphenyl}prop-2-en-1-ol
Wikidata	Q105173669
Mol. formula	C21H30O4
CAS registry number	-
Mol. weight	346.4613

Representations

Temporary LOTUS id	LTS0160494
Name	3-{4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-3,5-dimethoxyphenyl}prop-2-en-1-ol
Canonical SMILES	COc1cc(C=CCO)cc(OC)c1OCC=C(C)CCC=C(C)C
2D SMILES	COc1cc(C=CCO)cc(OC)c1OCC=C(C)CCC=C(C)C
IUPAC name	3-{4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-3,5-dimethoxyphenyl}prop-2-en-1-ol
InChI	InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3
InChIKey	MWNIFFJAKKQUJF-UHFFFAOYSA-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	Asteraceae	Ligularia	Ligularia nelumbifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ligularia	Ligularia duciformis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Verbesina	Verbesina glabrata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ligularia	Ligularia nelumbifolia

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Terpenoids	\|	\|

Molecular Properties

Total atom number	55
Heavy atom number	25
Bond count	25
Number of carbons	21
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1
Alogp	4.94
Alogp2	24.37
Apol	60.1718
Bpol	38.5442
EccentricConnectivityIndexDescriptor	589
FmfDescriptor	0.24
Fsp3	0.4286
FragmentComplexityDescriptor	2425.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1794
Xlogp	4.313
ZagrebIndex	112
TopoPSA	47.92