NPASS Natural Product

Natural Product: NPC58957

Natural Product ID:	NPC58957
Common Name:	(E)-Hex-2-En-1-Ol
IUPAC Name:	(E)-hex-2-en-1-ol
Synonyms:
Molecular Formula:	C6H12O
Standard InCHIKey:	ZCHHRLHTBGRGOT-SNAWJCMRSA-N
Standard InCHI:	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
Canonical SMILES:	CCC/C=C/CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16311	Rusavskia elegans	Species	Teloschistaceae	Eukaryota	UNPD*
NPO13077	Amygdalus communis vas	NA	NA	NA	TCMSP*
NPO14604	Dipteronia dyeriana	Species	Aceraceae	Eukaryota	UNPD*
NPO23624	Thalluslaminariae	NA	NA	NA	TCMSP*
NPO12547	Viburnum chingii	Species	Adoxaceae	Eukaryota	UNPD*
NPO5446	Campsis flos	Species	Bignoniaceae	Eukaryota	TCMSP*
NPO7792	Coreopsis grandiflora	Species	Asteraceae	Eukaryota	UNPD*
NPO29546	Eriobotryae folium	NA	NA	NA	TCMSP*
NPO1723	Sideritis syriaca	Species	Lamiaceae	Eukaryota	UNPD*
NPO17237	Ephedra herba	Species	Ephedraceae	Eukaryota	TCMSP*
NPO15159	Podocarpus salignus	Species	Podocarpaceae	Eukaryota	UNPD*
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	TM-MC*
NPO4083	Brevibacillus laterosporus	Species	Paenibacillaceae	Bacteria	UNPD*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO15679	Amyris marshii	Species	Rutaceae	Eukaryota	UNPD*
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	TM-MC*
NPO6978	Boronella koniambiensis	Species	Rutaceae	Eukaryota	UNPD*
NPO14914	Esox saurus	Species	Esocidae	Eukaryota	UNPD*
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	TM-MC*
NPO3697	Ongokea klaineana	Species	Aptandraceae	Eukaryota	UNPD*
NPO11962	Garcinia macrophylla	Species	Clusiaceae	Eukaryota	UNPD*
NPO26429	Capsella bursa-pastoris	Species	Brassicaceae	Eukaryota	TCMID*
NPO12457	Siphocampylus verticillatus	Species	Campanulaceae	Eukaryota	UNPD*
NPO13273	Maytenus loeseneri	Species	Celastraceae	Eukaryota	UNPD*
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	TCMID*
NPO15312	Coelogorgia palmosa	Species	Coelogorgiidae	Eukaryota	UNPD*
NPO5482	Gymnanthemum amygdalinum	Species	Asteraceae	Eukaryota	UNPD*
NPO3392	Agastache rugosus	Species	Lamiaceae	Eukaryota	TCMID*
NPO14442	Gouania microcarpa	Species	Gobiesocidae	Eukaryota	UNPD*
NPO2607	Ophiorrhiza blumeana	Species	Rubiaceae	Eukaryota	UNPD*
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	TCMID*
NPO13952	Streptomyces lavendulae	Species	Streptomycetaceae	Bacteria	UNPD*
NPO16307	Murraya kwangsiensis	Species	Rutaceae	Eukaryota	UNPD*
NPO13582	Leucopaxillus giganteus	Species	Tricholomataceae	Eukaryota	UNPD*
NPO7077	Canarium strictum	Species	Burseraceae	Eukaryota	UNPD*
NPO22056.1	Streptomyces fervens	Subspecies	Streptomycetaceae	Bacteria	UNPD*
NPO16109	Actinidia kolomikta	Species	Actinidiaceae	Eukaryota	UNPD*
NPO15570	Plectranthus mollis	Species	Lamiaceae	Eukaryota	UNPD*
NPO15884	Dodonaea polyandra	Species	Sapindaceae	Eukaryota	UNPD*
NPO12951	Talaromyces coalescens	Species	Trichocomaceae	Eukaryota	UNPD*
NPO651	Aconitum vilmorinianum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO10452	Odontites rubra	Species	Orobanchaceae	Eukaryota	UNPD*
NPO26256	Zanthoxylum chiriquinum	Species	Rutaceae	Eukaryota	UNPD*
NPO22053	Vepris pilosa	Species	Rutaceae	Eukaryota	UNPD*
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	UNPD*
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	HerDing*
NPO12470	Brachyspira hyodysenteriae	Species	Brachyspiraceae	Bacteria	UNPD*
NPO16541	Veratrum stenophyllum	Species	Melanthiaceae	Eukaryota	UNPD*
NPO3392	Agastache rugosus	Species	Lamiaceae	Eukaryota	HerDing*
NPO11376	Schistostephium rotundifolium	Species	Asteraceae	Eukaryota	UNPD*
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	TCM_Taiwan*
NPO14111	Maytenus serrata	Species	Celastraceae	Eukaryota	UNPD*
NPO4795	Prunus armeniaca	Species	Rosaceae	Eukaryota	HerDing*
NPO9386	Ectropis bicolor	Species	Geometridae	Eukaryota	UNPD*
NPO11644	Prosopis ruscifolia	Species	Fabaceae	Eukaryota	UNPD*
NPO13740	Aconitum kamtschaticum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO16625	Phalaenopsis aphrodite	Species	Orchidaceae	Eukaryota	UNPD*
NPO14747	Usnea florida	Species	Parmeliaceae	Eukaryota	UNPD*
NPO13427	Erinaceus europaeus	Species	Erinaceidae	Eukaryota	UNPD*
NPO15434	Rhodomicrobium vannielii	Species	Hyphomicrobiaceae	Bacteria	UNPD*
NPO7718	Peucedanum palustre	Species	Apiaceae	Eukaryota	UNPD*
NPO15178	Psychotria bahiensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO8671	Physalis solanaceus	Species	Solanaceae	Eukaryota	UNPD*
NPO5750	Monomorium floricola	Species	Formicidae	Eukaryota	UNPD*
NPO10899	Ophioparma ventosa	Species	Ophioparmaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	8
Potency	1

Activity Type	# Activity
Organism	8
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2241	Organism	Glomerella acutata	Glomerella acutata	ID50	=	151.76	uL/L	17567029
NPT2241	Organism	Glomerella acutata	Glomerella acutata	ID95	=	253.78	uL/L	17567029
NPT563	Organism	Escherichia coli O157:H7	Escherichia coli O157:H7	GI	=	31.8	%	14969531
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	29.5	%	14969531
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	GI	=	19.2	%	14969531
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	GI	=	38.6	%	14969531
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	GI	=	29.1	%	14969531
NPT314	Organism	Bacillus cereus	Bacillus cereus	GI	=	52.5	%	14969531
NPT2	Others	Unspecified		Potency		8.7	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 NPC58957 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	40
0.1-0.2	8704
0.2-0.3	15478
0.3-0.4	5014
0.4-0.5	1143
0.5-0.6	364
0.6-0.7	113
0.7-0.8	22
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9688	High Similarity	NPC250734
0.8889	High Similarity	NPC15934
0.8378	Intermediate Similarity	NPC103213
0.8378	Intermediate Similarity	NPC255042
0.8378	Intermediate Similarity	NPC182840
0.8378	Intermediate Similarity	NPC29091
0.8235	Intermediate Similarity	NPC63121
0.8235	Intermediate Similarity	NPC197356
0.8205	Intermediate Similarity	NPC206906
0.8205	Intermediate Similarity	NPC304151
0.8	Intermediate Similarity	NPC81989
0.7949	Intermediate Similarity	NPC269823
0.7805	Intermediate Similarity	NPC138935
0.775	Intermediate Similarity	NPC256766
0.775	Intermediate Similarity	NPC213538
0.7647	Intermediate Similarity	NPC242117
0.7632	Intermediate Similarity	NPC40434
0.7632	Intermediate Similarity	NPC34873
0.7619	Intermediate Similarity	NPC269074
0.7568	Intermediate Similarity	NPC79544
0.7561	Intermediate Similarity	NPC116934
0.7442	Intermediate Similarity	NPC180575
0.7209	Intermediate Similarity	NPC160628
0.7209	Intermediate Similarity	NPC140501
0.7111	Intermediate Similarity	NPC153538
0.7111	Intermediate Similarity	NPC248884
0.7111	Intermediate Similarity	NPC85079
0.7111	Intermediate Similarity	NPC31194
0.7073	Intermediate Similarity	NPC221250
0.7045	Intermediate Similarity	NPC124183
0.7045	Intermediate Similarity	NPC55063
0.7045	Intermediate Similarity	NPC19834
0.7045	Intermediate Similarity	NPC35141
0.6977	Remote Similarity	NPC101616
0.6957	Remote Similarity	NPC328784
0.6957	Remote Similarity	NPC474642
0.6957	Remote Similarity	NPC249670
0.6957	Remote Similarity	NPC291437
0.6957	Remote Similarity	NPC474460
0.6957	Remote Similarity	NPC72699
0.6957	Remote Similarity	NPC473913
0.6875	Remote Similarity	NPC306009
0.6829	Remote Similarity	NPC56917
0.6829	Remote Similarity	NPC103236
0.6829	Remote Similarity	NPC27444
0.6829	Remote Similarity	NPC8270
0.6829	Remote Similarity	NPC329762
0.6809	Remote Similarity	NPC59408
0.6809	Remote Similarity	NPC71053
0.6809	Remote Similarity	NPC151782
0.6809	Remote Similarity	NPC93639
0.6744	Remote Similarity	NPC252978
0.6739	Remote Similarity	NPC267110
0.6739	Remote Similarity	NPC471276
0.6739	Remote Similarity	NPC471280
0.6739	Remote Similarity	NPC471275
0.6739	Remote Similarity	NPC125122
0.6667	Remote Similarity	NPC75204
0.6667	Remote Similarity	NPC35756
0.6667	Remote Similarity	NPC142092
0.6596	Remote Similarity	NPC477727
0.6596	Remote Similarity	NPC199286
0.6596	Remote Similarity	NPC475071
0.6596	Remote Similarity	NPC182102
0.6596	Remote Similarity	NPC471281
0.6596	Remote Similarity	NPC26960
0.6591	Remote Similarity	NPC108195
0.6585	Remote Similarity	NPC171978
0.6585	Remote Similarity	NPC277382
0.6531	Remote Similarity	NPC61177
0.6512	Remote Similarity	NPC209279
0.6512	Remote Similarity	NPC194586
0.6512	Remote Similarity	NPC180871
0.6512	Remote Similarity	NPC51758
0.6512	Remote Similarity	NPC88079
0.6512	Remote Similarity	NPC249801
0.6512	Remote Similarity	NPC149668
0.6512	Remote Similarity	NPC68889
0.6512	Remote Similarity	NPC67761
0.6512	Remote Similarity	NPC108494
0.6512	Remote Similarity	NPC57923
0.6512	Remote Similarity	NPC46248
0.65	Remote Similarity	NPC279300
0.6458	Remote Similarity	NPC474495
0.6458	Remote Similarity	NPC55383
0.6458	Remote Similarity	NPC76198
0.6458	Remote Similarity	NPC89824
0.6458	Remote Similarity	NPC329608
0.6458	Remote Similarity	NPC477723
0.6458	Remote Similarity	NPC294278
0.6458	Remote Similarity	NPC197272
0.6458	Remote Similarity	NPC9273
0.6458	Remote Similarity	NPC200772
0.6458	Remote Similarity	NPC256656
0.6458	Remote Similarity	NPC165447
0.6458	Remote Similarity	NPC471959
0.6458	Remote Similarity	NPC224148
0.6458	Remote Similarity	NPC475477
0.6458	Remote Similarity	NPC170776
0.6458	Remote Similarity	NPC244038
0.6458	Remote Similarity	NPC473672
0.6458	Remote Similarity	NPC129263
0.6444	Remote Similarity	NPC276825
0.6444	Remote Similarity	NPC76976
0.641	Remote Similarity	NPC72258
0.64	Remote Similarity	NPC256209
0.64	Remote Similarity	NPC49059
0.64	Remote Similarity	NPC110732
0.6364	Remote Similarity	NPC269862
0.6279	Remote Similarity	NPC469713
0.6275	Remote Similarity	NPC474644
0.6275	Remote Similarity	NPC317899
0.625	Remote Similarity	NPC213767
0.6222	Remote Similarity	NPC304079
0.6222	Remote Similarity	NPC6963
0.6216	Remote Similarity	NPC28077
0.62	Remote Similarity	NPC34577
0.62	Remote Similarity	NPC474496
0.619	Remote Similarity	NPC306850
0.619	Remote Similarity	NPC33761
0.617	Remote Similarity	NPC91044
0.6154	Remote Similarity	NPC324224
0.6154	Remote Similarity	NPC474643
0.6154	Remote Similarity	NPC472808
0.6154	Remote Similarity	NPC473865
0.6154	Remote Similarity	NPC249645
0.6154	Remote Similarity	NPC55412
0.6098	Remote Similarity	NPC216416
0.6098	Remote Similarity	NPC195109
0.6098	Remote Similarity	NPC8416
0.6087	Remote Similarity	NPC221379
0.6087	Remote Similarity	NPC210560
0.6087	Remote Similarity	NPC24824
0.6087	Remote Similarity	NPC165651
0.6078	Remote Similarity	NPC48058
0.6078	Remote Similarity	NPC189677
0.6078	Remote Similarity	NPC473532
0.6047	Remote Similarity	NPC323278
0.6042	Remote Similarity	NPC302310
0.6038	Remote Similarity	NPC472445
0.6038	Remote Similarity	NPC129150
0.6038	Remote Similarity	NPC265551
0.6038	Remote Similarity	NPC212730
0.6038	Remote Similarity	NPC193975
0.6038	Remote Similarity	NPC71755
0.6038	Remote Similarity	NPC44542
0.5962	Remote Similarity	NPC474513
0.5962	Remote Similarity	NPC473721
0.5962	Remote Similarity	NPC298299
0.5962	Remote Similarity	NPC475353
0.5962	Remote Similarity	NPC146551
0.5962	Remote Similarity	NPC470963
0.5962	Remote Similarity	NPC251666
0.5962	Remote Similarity	NPC477726
0.5962	Remote Similarity	NPC130209
0.5962	Remote Similarity	NPC477725
0.5962	Remote Similarity	NPC473735
0.5962	Remote Similarity	NPC471239
0.5962	Remote Similarity	NPC232247
0.5962	Remote Similarity	NPC148163
0.5962	Remote Similarity	NPC152668
0.5962	Remote Similarity	NPC473896
0.5962	Remote Similarity	NPC473910
0.5962	Remote Similarity	NPC473725
0.5962	Remote Similarity	NPC329686
0.5962	Remote Similarity	NPC227135
0.5962	Remote Similarity	NPC148216
0.5957	Remote Similarity	NPC157096
0.5957	Remote Similarity	NPC308331
0.5952	Remote Similarity	NPC226511
0.5926	Remote Similarity	NPC181872
0.5926	Remote Similarity	NPC223679
0.5918	Remote Similarity	NPC267692
0.5918	Remote Similarity	NPC307435
0.5909	Remote Similarity	NPC33489
0.5882	Remote Similarity	NPC477781
0.5882	Remote Similarity	NPC477780
0.5882	Remote Similarity	NPC217188
0.587	Remote Similarity	NPC12907
0.5849	Remote Similarity	NPC470967
0.5849	Remote Similarity	NPC48891
0.5849	Remote Similarity	NPC470969
0.5849	Remote Similarity	NPC311648
0.5849	Remote Similarity	NPC470966
0.5849	Remote Similarity	NPC475384
0.5849	Remote Similarity	NPC470964
0.5849	Remote Similarity	NPC473847
0.5849	Remote Similarity	NPC477661
0.5849	Remote Similarity	NPC470968
0.5849	Remote Similarity	NPC471960
0.5849	Remote Similarity	NPC161838
0.5833	Remote Similarity	NPC318549
0.5818	Remote Similarity	NPC302564
0.5818	Remote Similarity	NPC97570
0.5818	Remote Similarity	NPC318306
0.5818	Remote Similarity	NPC322002
0.5818	Remote Similarity	NPC322186
0.58	Remote Similarity	NPC267340
0.58	Remote Similarity	NPC29234
0.58	Remote Similarity	NPC304223

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC58957 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	72
0.1-0.2	5591
0.2-0.3	3057
0.3-0.4	342
0.4-0.5	74
0.5-0.6	22
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7209	Intermediate Similarity	NPD4265	Approved
0.6154	Remote Similarity	NPD4219	Approved
0.6042	Remote Similarity	NPD4220	Pre-registration
0.5962	Remote Similarity	NPD342	Phase 1
0.5926	Remote Similarity	NPD585	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD5326	Phase 3
0.56	Remote Similarity	NPD2268	Discontinued

Structure

External Identifiers

PubChem CID	5318042
ChEMBL	CHEMBL2228463
ZINC

Physicochemical Properties

Molecular Weight:	100.09
ALogP:	0.038
MLogP:	2.01
XLogP:	1.673
# Rotatable Bonds:	5
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	7

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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