NPASS Natural Product

Natural Product: NPC122962

Natural Product ID:	NPC122962
Common Name:	3-Octanol
IUPAC Name:	octan-3-ol
Synonyms:	3-Octanol
Molecular Formula:	C8H18O
Standard InCHIKey:	NMRPBPVERJPACX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
Canonical SMILES:	CCCCCC(CC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO12916	Radix et rhizoma rhodiolae	Species	Lymnaeidae	Eukaryota	TCMID*
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	TM-MC*
NPO13857	Mentha canadensis	Species	Lamiaceae	Eukaryota	TM-MC*
NPO13857	Mentha canadensis	Species	Lamiaceae	Eukaryota	TCMID*
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	TM-MC*
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	TM-MC*
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	HerDing*
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	TCMID*

Showing 1 to 10 of 63 entries

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Biological Activity

Activity Type	# Activity
MIC	1
Others	6

Activity Type	# Activity
Organism	7

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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	=	52.6	%	14969531
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	400	ug/ml	8158169
NPT314	Organism	Bacillus cereus	Bacillus cereus	GI	=	43	%	14969531
NPT563	Organism	Escherichia coli O157:H7	Escherichia coli O157:H7	GI	=	8.9	%	14969531
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	GI	=	21.5	%	14969531
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	GI	=	70.7	%	14969531
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	GI	=	20.6	%	14969531

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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 NPC122962 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	377
0.1-0.2	12208
0.2-0.3	10150
0.3-0.4	6118
0.4-0.5	1532
0.5-0.6	389
0.6-0.7	65
0.7-0.8	23
0.8-0.85	8
0.85-0.9	4
0.9-0.95	10
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC474496
0.56	Remote Similarity	NPC187361
0.56	Remote Similarity	NPC477724
0.56	Remote Similarity	NPC26102
0.561	Remote Similarity	NPC473568

Showing 1 to 5 of 184 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 NPC122962 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	815
0.1-0.2	5765
0.2-0.3	1767
0.3-0.4	542
0.4-0.5	203
0.5-0.6	50
0.6-0.7	16
0.7-0.8	1
0.8-0.85	2
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
0.561	Remote Similarity	NPD8977	Phase 3
0.561	Remote Similarity	NPD8976	Approved
0.5714	Remote Similarity	NPD8996	Phase 3
0.5714	Remote Similarity	NPD8995	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD8549	Clinical (unspecified phase)

Showing 1 to 5 of 33 entries

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Structure

External Identifiers

PubChem CID	11527
ChEMBL	CHEMBL487998
ZINC

Physicochemical Properties

Molecular Weight:	130.14
ALogP:	-1.8481
MLogP:	2.23
XLogP:	2.807
# Rotatable Bonds:	8
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	9

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