Natural Product: NPC28081

Natural Product ID:  NPC28081
Common Name:   Putrescine Hydrochloride
IUPAC Name:   butane-1,4-diamine;hydrochloride
Synonyms:   Putrescine Dihydrochloride
Molecular Formula:   C4H12N2.ClH
Standard InCHIKey:  BPHGMWVJJCWDPB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H12N2.ClH/c5-3-1-2-4-6;/h1-6H2;1H
Canonical SMILES:  NCCCCN.Cl
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
NPO22132 Hordeum vulgare Species Poaceae Eukaryota HerDing*
NPO28450 Phyllanthus emblica Species Phyllanthaceae Eukaryota HerDing*
NPO29141 Panax ginseng Species Araliaceae Eukaryota HerDing*
NPO4545 Canavalia gladiata Species Fabaceae Eukaryota HerDing*
NPO7635 Glycine max Species Fabaceae Eukaryota HerDing*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
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
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 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
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 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
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 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
NPT386 Cell Line KM12 Homo sapiens GI50 16255.49 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 19364.22 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI 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
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 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
NPT308 Cell Line CAKI-1 Homo sapiens GI50 14962.36 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 8356.03 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 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
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 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 NPC28081 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 NPC309330
0.9048 High Similarity NPC306277
0.9 High Similarity NPC27869
0.85 High Similarity NPC309715
0.7826 Intermediate Similarity NPC83032
0.7826 Intermediate Similarity NPC125872
0.7391 Intermediate Similarity NPC318947
0.7308 Intermediate Similarity NPC152949
0.7308 Intermediate Similarity NPC193536
0.6923 Remote Similarity NPC27675
0.6923 Remote Similarity NPC8576
0.6786 Remote Similarity NPC95589
0.6667 Remote Similarity NPC270175
0.6667 Remote Similarity NPC313882
0.6667 Remote Similarity NPC232311
0.6667 Remote Similarity NPC119368
0.6552 Remote Similarity NPC320889
0.6333 Remote Similarity NPC328698
0.6207 Remote Similarity NPC21157
0.5938 Remote Similarity NPC163099
0.5758 Remote Similarity NPC74599
0.56 Remote Similarity NPC326253

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC28081 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 NPD8560 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7383 Phase 3
0.72 Intermediate Similarity NPD8791 Clinical (unspecified phase)
0.6923 Remote Similarity NPD9012 Phase 2
0.6923 Remote Similarity NPD9013 Clinical (unspecified phase)
0.6786 Remote Similarity NPD9040 Clinical (unspecified phase)
0.6786 Remote Similarity NPD9039 Approved
0.6786 Remote Similarity NPD401 Approved
0.6786 Remote Similarity NPD9041 Approved
0.6667 Remote Similarity NPD8221 Clinical (unspecified phase)
0.6552 Remote Similarity NPD8948 Approved
0.6333 Remote Similarity NPD2276 Clinical (unspecified phase)
0.6296 Remote Similarity NPD9064 Approved
0.6296 Remote Similarity NPD9063 Approved
0.6071 Remote Similarity NPD9465 Approved
0.6071 Remote Similarity NPD8544 Approved
0.6 Remote Similarity NPD1156 Clinical (unspecified phase)
0.56 Remote Similarity NPD7381 Approved
0.56 Remote Similarity NPD7382 Approved

Structure

External Identifiers

PubChem CID   5351466
ChEMBL   CHEMBL1255652
ZINC  

Physicochemical Properties

Molecular Weight:  88.10
ALogP:  -2.0526
MLogP:  1.68
XLogP:  -0.626
# Rotatable Bonds:  5
Polar Surface Area:  52.04
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

Download Data

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