LOTUS: Natural Products Online

Q104166399

[object Object]

Name	1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-phenylprop-2-en-1-one
Wikidata	Q104166399
Mol. formula	C20H20O3
CAS registry number	-
Mol. weight	308.3717

Representations

Temporary LOTUS id	LTS0167088
Name	1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-phenylprop-2-en-1-one
Canonical SMILES	CC(C)=CCOc1ccc(C(=O)C=Cc2ccccc2)c(O)c1
2D SMILES	CC(C)=CCOc1ccc(C(=O)C=Cc2ccccc2)c(O)c1
IUPAC name	1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-phenylprop-2-en-1-one
InChI	InChI=1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3
InChIKey	DGUGLZYULGVSIZ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc(cc1)C=CCc2ccccc2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Millettia	Millettia erythrocalyx

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Millettia	Millettia erythrocalyx

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lonchocarpus	Lonchocarpus sericeus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Lonchocarpus	Lonchocarpus sericeus ex
Plantae	Tracheophyta	Fabaceae	Derris	Derris floribunda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lonchocarpus	Lonchocarpus sericeus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Millettia	Millettia erythrocalyx

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Chalcones

Molecular Properties

Total atom number	43
Heavy atom number	23
Bond count	24
Number of carbons	20
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1.02
Alogp	4.88
Alogp2	23.85
Apol	50.9419
Bpol	24.7381
EccentricConnectivityIndexDescriptor	536
FmfDescriptor	0.6522
Fsp3	0.15
FragmentComplexityDescriptor	1430.03
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	0
WienerPathNumber	1442
Xlogp	4.987
ZagrebIndex	110
TopoPSA	46.53