LOTUS: Natural Products Online

Q27158883

[object Object]

Name	(2z)-n-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid
Wikidata	Q27158883
Mol. formula	C14H20N4O2
CAS registry number	-
Mol. weight	276.3347

Representations

Temporary LOTUS id	LTS0195507
Name	(2z)-n-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid
Canonical SMILES	N=C(N)NCCCCN=C(O)/C=C\c1ccc(O)cc1
2D SMILES	N=C(N)NCCCCN=C(O)C=Cc1ccc(O)cc1
IUPAC name	(2Z)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid
InChI	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5-
InChIKey	AKIHYQWCLCDMMI-YVMONPNESA-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	Fabaceae	Albizia	Albizia julibrissin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Albizia	Albizia julibrissin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Albizia	Albizia julibrissin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Selaginellaceae	Selaginella	Selaginella moellendorffii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Albizia	Albizia julibrissin

Chemical ontology

Pathway	Superclass	Class
Amino acids and Peptides	Phenylpropanoids (C6-C3)	Cinnamic acid amides

Molecular Properties

Total atom number	40
Heavy atom number	20
Bond count	20
Number of carbons	14
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1
Alogp	1.23
Alogp2	1.51
Apol	43.9799
Bpol	23.1841
EccentricConnectivityIndexDescriptor	459
FmfDescriptor	0.3
Fsp3	0.2857
FragmentComplexityDescriptor	1220.06
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	0
WienerPathNumber	1114
Xlogp	2.034
ZagrebIndex	88
TopoPSA	114.72