Molecule

(S)-(+)-allantoin

AlkaPlorer ID: AK000443

Synonym: '', '(2,5-Dioxo-4-imidazolidinyl)urea', 'MLS002473300', 'SO_UY_026.1', 'Allantoin', 'SMR000528073', '(S)-allantoin', 'MLS000737882', 'N-(2,5-Dioxo-4-imidazolidinyl)urea', '2,5-Dioxo-4-imidazolidinyl-urea', '5-Ureido-2,4-imidazolidindione', 'MLSMR', 'Cordianine', '5-Ureidohydantoin', '(R)-allantoin', '(R)-(-)-allantoin', 'Alantan\nSebical\nAllantol\nALLANTOIN\nCordianine\nGlyoxyldiureid\nGlyoxyldiureide\n5-Ureidohydantoin\nAVC/Dienestrolcream\nHydantoin, 5-ureido-', '4-ureido-2,5-imidazolidinedione', '(R)-Allantoin', 'allantoin', 'ConMedNP.2281', '(R)(-)-Allantoin', '(S)-Allantoin', 'Glyoxyldiureide', '(S)(+)-Allantoin'

IUPAC Name: [(4S)-2,5-dioxoimidazolidin-4-yl]urea

Structure

SMILES: NC(=O)N[C@H]1NC(=O)NC1=O

InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

InChIKey: POJWUDADGALRAB-SFOWXEAESA-N

Reference

Inhaltsstoffe aus Pseudocalymma elegans (Vell.) Kuhlm. 1. Isolierung von Allantoin, Lamiid und Sorbarin / Ingredients from Pseudocalymma elegans (Vell.) Kuhlm. 1. Isolation of Allantoin, Lamiide, and Sorbarin

PubChem CID: 439714

CAS: 3844-67-5

LOTUS: LTS0174328

SuperNatural Ⅲ: SN0290897-02

NPASS: NPC141953

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Senecio glanduloso-pilosus	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pueraria montana	Pueraria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zea mays	Zea	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea japonica	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Indigofera suffruticosa	Indigofera	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Swertia calycina	Swertia	Gentianaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Achyranthes bidentata	Achyranthes	Amaranthaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea polystachya	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Achyranthes japonica	Achyranthes	Amaranthaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Portulaca oleracea	Portulaca	Portulacaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 158.117

TPSA？: 113.32

MolLogP？: -2.1798

Number of H-Donors: 4

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Runt-related transcription factor 1/Core-binding factor subunit beta	Potency	11220.2	nM	None
Homo sapiens	Thyroid stimulating hormone receptor	Potency	12589.3	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	25118.9	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	17.32	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.21	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	9.66	%	10.21203/rs.3.rs-23951/v1

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT017011	NC(=O)N=C1NC(=O)NC1(O)C(=O)O>>NC(=O)N[C@H]1NC(=O)NC1=O	enzymemap_82190
AKRT017044	NC(=O)NC(NC(N)=O)C(=O)O>>NC(=O)N[C@H]1NC(=O)NC1=O	R02425
AKRT017050	NC(=O)NC1(C=O)NC(=O)N1>>NC(=O)N[C@H]1NC(=O)NC1=O	enzymemap_87306
AKRT017052	NC(=O)NC1=NC(=O)NC1(O)C(=O)O>>NC(=O)N[C@H]1NC(=O)NC1=O	R06604
AKRT017054	NC(=O)NC1=NC(=O)N[C@@]1(O)C(=O)O>>NC(=O)N[C@H]1NC(=O)NC1=O	RXN-6201
AKRT017126	NC(=O)N[C@@H]1NC(=O)NC1=O>>NC(=O)N[C@H]1NC(=O)NC1=O	R03925
AKRT017137	NC(=O)N[C@H]1NC(=O)NC1=O>>NC(=O)NC(NC(N)=O)C(=O)O	ALLANTOINASE-RXN
AKRT017138	NC(=O)N[C@H]1NC(=O)NC1=O>>NC(=O)NC1(C=O)NC(=O)N1	enzymemap_87304
AKRT017139	NC(=O)N[C@H]1NC(=O)NC1=O>>NC(=O)N[C@@H]1NC(=O)NC1=O	R03925
AKRT024106	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1>>NC(=O)N[C@H]1NC(=O)NC1=O	MNXR177710