Natural Product: NPC52403

Natural Product ID:  NPC52403
Common Name:   1-Pentanol
IUPAC Name:   pentan-1-ol
Synonyms:   Amyl alcohol; Butylcarbinol; Pentalcohol; Valeric alcohol
Molecular Formula:   C5H12O
Standard InCHIKey:  AMQJEAYHLZJPGS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Canonical SMILES:  CCCCCO
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
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota HerDing*
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota TCMID*
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota HerDing*
NPO18101 Cicuta virosa Species Apiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota TCMID*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota HerDing*
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO28985 Radix bupleuri Species Lymnaeidae Eukaryota TCMSP*
NPO25292 Achyranthis bidentatae radix NA NA NA TCMSP*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO20930 Patrinia scabiosifolia Species Caprifoliaceae Eukaryota TM-MC*
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TCMID*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 23109.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 15.8 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 16511.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3548.1 nM PubChem BioAssay data set
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 2129 ug/ml 12926880
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 23988329.19 nM 12926880
NPT2 Others Unspecified Potency 68450.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21829.6 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 NPC52403 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
0.913 High Similarity NPC275462
0.9048 High Similarity NPC294703
0.875 High Similarity NPC560
0.8696 High Similarity NPC199270
0.8696 High Similarity NPC245688
0.84 Intermediate Similarity NPC276332
0.84 Intermediate Similarity NPC39869
0.8333 Intermediate Similarity NPC232554
0.8333 Intermediate Similarity NPC213764
0.8261 Intermediate Similarity NPC39977
0.8095 Intermediate Similarity NPC311000
0.8077 Intermediate Similarity NPC159845
0.8077 Intermediate Similarity NPC279895
0.8 Intermediate Similarity NPC252154
0.7917 Intermediate Similarity NPC23071
0.7917 Intermediate Similarity NPC256186
0.7826 Intermediate Similarity NPC219266
0.7826 Intermediate Similarity NPC299484
0.7826 Intermediate Similarity NPC110344
0.7826 Intermediate Similarity NPC88839
0.7778 Intermediate Similarity NPC110884
0.76 Intermediate Similarity NPC88887
0.75 Intermediate Similarity NPC147096
0.75 Intermediate Similarity NPC24506
0.75 Intermediate Similarity NPC112242
0.75 Intermediate Similarity NPC225783
0.75 Intermediate Similarity NPC185041
0.75 Intermediate Similarity NPC163556
0.75 Intermediate Similarity NPC236797
0.7407 Intermediate Similarity NPC325345
0.7241 Intermediate Similarity NPC126915
0.7241 Intermediate Similarity NPC122962
0.72 Intermediate Similarity NPC87529
0.72 Intermediate Similarity NPC94144
0.7 Intermediate Similarity NPC291158
0.7 Intermediate Similarity NPC185538
0.7 Intermediate Similarity NPC66124
0.7 Intermediate Similarity NPC272998
0.7 Intermediate Similarity NPC139131
0.7 Intermediate Similarity NPC72324
0.7 Intermediate Similarity NPC193062
0.7 Intermediate Similarity NPC1748
0.7 Intermediate Similarity NPC205141
0.7 Intermediate Similarity NPC319034
0.7 Intermediate Similarity NPC181516
0.6957 Remote Similarity NPC163707
0.6957 Remote Similarity NPC236761
0.6923 Remote Similarity NPC140389
0.6923 Remote Similarity NPC190797
0.6786 Remote Similarity NPC52362
0.6774 Remote Similarity NPC283682
0.6667 Remote Similarity NPC149070
0.6667 Remote Similarity NPC2724
0.6667 Remote Similarity NPC127074
0.6667 Remote Similarity NPC187058
0.6667 Remote Similarity NPC197207
0.6667 Remote Similarity NPC182541
0.6667 Remote Similarity NPC267243
0.6667 Remote Similarity NPC128335
0.6562 Remote Similarity NPC97967
0.6538 Remote Similarity NPC114270
0.6452 Remote Similarity NPC12231
0.6452 Remote Similarity NPC152759
0.6429 Remote Similarity NPC324353
0.6429 Remote Similarity NPC320326
0.6364 Remote Similarity NPC474914
0.6364 Remote Similarity NPC474392
0.6364 Remote Similarity NPC61665
0.6333 Remote Similarity NPC28077
0.6296 Remote Similarity NPC304786
0.625 Remote Similarity NPC227267
0.6207 Remote Similarity NPC301586
0.6207 Remote Similarity NPC223195
0.6207 Remote Similarity NPC238135
0.6207 Remote Similarity NPC33415
0.6207 Remote Similarity NPC261397
0.6176 Remote Similarity NPC177022
0.6176 Remote Similarity NPC74352
0.6071 Remote Similarity NPC474048
0.6061 Remote Similarity NPC325034
0.6061 Remote Similarity NPC192065
0.6061 Remote Similarity NPC317203
0.6061 Remote Similarity NPC293908
0.6061 Remote Similarity NPC86412
0.6061 Remote Similarity NPC66052
0.6 Remote Similarity NPC106054
0.6 Remote Similarity NPC174368
0.6 Remote Similarity NPC270334
0.6 Remote Similarity NPC40434
0.6 Remote Similarity NPC34873
0.6 Remote Similarity NPC61373
0.5926 Remote Similarity NPC318912
0.5926 Remote Similarity NPC237965
0.5926 Remote Similarity NPC157340
0.5882 Remote Similarity NPC79544
0.5862 Remote Similarity NPC272307
0.5862 Remote Similarity NPC248233
0.5833 Remote Similarity NPC152773
0.5833 Remote Similarity NPC221022
0.5833 Remote Similarity NPC34153
0.5806 Remote Similarity NPC198126
0.5769 Remote Similarity NPC83726
0.5676 Remote Similarity NPC320331
0.5667 Remote Similarity NPC159398
0.5625 Remote Similarity NPC95174
0.56 Remote Similarity NPC327092

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52403 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
0.8095 Intermediate Similarity NPD8223 Approved
0.7407 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5383 Approved
0.7 Intermediate Similarity NPD2272 Approved
0.6957 Remote Similarity NPD8224 Approved
0.6667 Remote Similarity NPD8814 Phase 3
0.6538 Remote Similarity NPD8225 Phase 3
0.6296 Remote Similarity NPD8797 Approved
0.6207 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6061 Remote Similarity NPD9051 Approved
0.6061 Remote Similarity NPD9052 Approved
0.6061 Remote Similarity NPD9053 Approved
0.5926 Remote Similarity NPD8226 Approved
0.5806 Remote Similarity NPD8618 Approved
0.5714 Remote Similarity NPD8231 Approved
0.5652 Remote Similarity NPD8547 Phase 2

Structure

External Identifiers

PubChem CID   6276
ChEMBL   CHEMBL14568
ZINC  

Physicochemical Properties

Molecular Weight:  88.09
ALogP:  -1.2614
MLogP:  1.9
XLogP:  1.42
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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