Natural Product: NPC153556

Natural Product ID:  NPC153556
Common Name:   Allantoin
IUPAC Name:   (2,5-dioxoimidazolidin-4-yl)urea
Synonyms:   Allantoin
Molecular Formula:   C4H6N4O3
Standard InCHIKey:  POJWUDADGALRAB-UHFFFAOYSA-N
Standard 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)
Canonical SMILES:  OC(=N)NC1N=C(N=C1O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1103 Dioscorea japonica Species Dioscoreaceae Eukaryota Rhizomes PMID[21353549]
NPO10330.21 Streptomyces coelicolor m145 Subspecies Streptomycetaceae Bacteria StreptomeDB*
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota TM-MC*
NPO14123 Achyranthes fauriei Species Amaranthaceae Eukaryota TM-MC*
NPO23189 Achyranthes japonica Species Amaranthaceae Eukaryota TM-MC*
NPO24833 Dioscorea polystachya Species Dioscoreaceae Eukaryota TM-MC*
NPO1103 Dioscorea japonica Species Dioscoreaceae Eukaryota TM-MC*
NPO7863 Dioscorea opposita Species Dioscoreaceae Eukaryota TM-MC*
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota TM-MC*
NPO8707.1 Pueraria montana var. lobata Varieties Fabaceae Eukaryota TM-MC*
NPO15810 Zea mays Species Poaceae Eukaryota TM-MC*
NPO14814 Aristolochia contorta Species Aristolochiaceae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[18636793]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21389975]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[22308371]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[11805243]
NPO19228 Rhus typhina Species Anacardiaceae Eukaryota TCM_Taiwan*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO23020 Aristolochia fangchi Species Aristolochiaceae Eukaryota TCM_Taiwan*
NPO24916 Aristolochia debilis Species Aristolochiaceae Eukaryota TCM_Taiwan*
NPO25275 Cynoglossum officinale Species Boraginaceae Eukaryota TCM_Taiwan*
NPO2646 Moschus moschiferus Species Moschidae Eukaryota TCM_Taiwan*
NPO28397 Wisteria sinensis Species Fabaceae Eukaryota TCM_Taiwan*
NPO30303 Pueraria lobata Species Fabaceae Eukaryota TCM_Taiwan*
NPO31003 Moschus sifanicus Species Moschidae Eukaryota TCM_Taiwan*
NPO463 Moschus berezovskii Species Moschidae Eukaryota TCM_Taiwan*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO7557 Aristolochia mollissima Species Aristolochiaceae Eukaryota TCM_Taiwan*
NPO7863 Dioscorea opposita Species Dioscoreaceae Eukaryota TCM_Taiwan*
NPO8589 Triticum aestivum Species Poaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2969 Individual Protein Regulator of G-protein signaling 12 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT76 Cell Line C6 Rattus norvegicus Activity = 102.4 % 21353549
NPT76 Cell Line C6 Rattus norvegicus Activity = 100.2 % 21353549
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 329.4 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 5997.91 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency 5623.4 nM PubChem BioAssay data set
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 86.17 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 67.4 % 23571415
NPT2 Others Unspecified Potency 194.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 10123.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 67892.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54390.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19298.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 105.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 11358.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14299.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15355.3 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60509.4 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 39810.7 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC153556 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC141953
0.8 Intermediate Similarity NPC27836
0.64 Remote Similarity NPC40511
0.5849 Remote Similarity NPC195448

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC153556 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD8587 Approved
0.8 Intermediate Similarity NPD8607 Phase 3
0.6182 Remote Similarity NPD8815 Suspended
0.6 Remote Similarity NPD8574 Phase 2
0.5909 Remote Similarity NPD8613 Approved
0.5849 Remote Similarity NPD8793 Approved
0.5849 Remote Similarity NPD8792 Approved
0.5849 Remote Similarity NPD8621 Approved
0.5763 Remote Similarity NPD8864 Clinical (unspecified phase)
0.5645 Remote Similarity NPD1155 Discontinued
0.5636 Remote Similarity NPD8583 Phase 2

Structure

External Identifiers

PubChem CID   204
ChEMBL   CHEMBL593429
ZINC  

Physicochemical Properties

Molecular Weight:  158.04
ALogP:  -0.2279
MLogP:  1.13
XLogP:  -0.469
# Rotatable Bonds:  5
Polar Surface Area:  121.29
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  11

Download Data

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