NPASS Natural Product

Natural Product: NPC197356

Natural Product ID:	NPC197356
Common Name:	Cis-3-Hexenol
IUPAC Name:	(Z)-hex-3-en-1-ol
Synonyms:
Molecular Formula:	C6H12O
Standard InCHIKey:	UFLHIIWVXFIJGU-ARJAWSKDSA-N
Standard InCHI:	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
Canonical SMILES:	OCC/C=CCC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1049	Tethya amamensis	Species	Tethyidae	Eukaryota	UNPD*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	TCMID*
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota	UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	TCMID*
NPO117	Acacia armata	Species	Fabaceae	Eukaryota	UNPD*
NPO12011	Crataegus pinnatifida	Species	Rosaceae	Eukaryota	TM-MC*
NPO1203	Solanum pseudoquina	Species	Solanaceae	Eukaryota	UNPD*
NPO13682	Lonchocarpus laxiflorus	Species	Fabaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
MIC	1
Others	29
Potency	4

Activity Type	# Activity
Organism	30
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	21.6	%	14969531
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24541.2	nM	PubChem BioAssay data set
NPT2241	Organism	Glomerella acutata	Glomerella acutata	ID50	=	230.14	uL/L	17567029
NPT2241	Organism	Glomerella acutata	Glomerella acutata	ID95	=	595	uL/L	17567029
NPT2798	Organism	Colletotrichum camelliae	Colletotrichum camelliae	MIC	>	2125	ug/ml	16719518
NPT2798	Organism	Colletotrichum camelliae	Colletotrichum camelliae	GI	=	79.6	%	16719518
NPT2798	Organism	Colletotrichum camelliae	Colletotrichum camelliae	GI	=	74.1	%	16719518

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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 NPC197356 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	41
0.1-0.2	11075
0.2-0.3	13756
0.3-0.4	4575
0.4-0.5	1046
0.5-0.6	312
0.6-0.7	74
0.7-0.8	5
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC142092
0.5625	Remote Similarity	NPC299484
0.5625	Remote Similarity	NPC471275
0.5625	Remote Similarity	NPC88839
0.5625	Remote Similarity	NPC471280

Showing 1 to 5 of 135 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC197356 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	79
0.1-0.2	5917
0.2-0.3	2697
0.3-0.4	350
0.4-0.5	97
0.5-0.6	19
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5652	Remote Similarity	NPD39	Approved
0.5652	Remote Similarity	NPD4222	Approved
0.5667	Remote Similarity	NPD8223	Approved
0.5909	Remote Similarity	NPD5326	Phase 3
0.6	Remote Similarity	NPD9090	Phase 3

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Structure

External Identifiers

PubChem CID	5281167
ChEMBL	CHEMBL2251452
ZINC

Physicochemical Properties

Molecular Weight:	100.09
ALogP:	-0.5056
MLogP:	2.01
XLogP:	1.473
# Rotatable Bonds:	5
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	7

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