NPASS Natural Product

Natural Product: NPC13991

Natural Product ID:	NPC13991
Common Name:	Alpha-Pinene
IUPAC Name:	4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
Synonyms:	Alpha-Pinene
Molecular Formula:	C10H16
Standard InCHIKey:	GRWFGVWFFZKLTI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Canonical SMILES:	CC1=CCC2CC1C2(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	TM-MC*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11169	Piper cubeba	Species	Piperaceae	Eukaryota	TM-MC*
NPO11170	Akebia trifoliata	Species	Lardizabalaceae	Eukaryota	TM-MC*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	TM-MC*
NPO11820	Amomum villosum	Species	Zingiberaceae	Eukaryota	TM-MC*

Showing 1 to 10 of 156 entries

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Biological Activity

Activity Type	# Activity
EC50	1
MIC	6
Others	14
Potency	6

Activity Type	# Activity
Individual Protein	4
Organism	19
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		EC50	=	330600	ug/ml	8594153
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		42163.2	nM	PubChem BioAssay data set
NPT1140	Organism	Escherichia coli ATCC 8739	Escherichia coli ATCC 8739	MIC	>	900	uL/ml	15161226
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	>	900	uL/ml	15161226
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	900	uL/ml	15161226
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	25	ug/ml	8158169
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	900	uL/ml	15161226
NPT2	Others	Unspecified		Inhibition	=	40.6	%	24455984
NPT2	Others	Unspecified		Potency		21479.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		189.8	nM	PubChem BioAssay data set

Showing 1 to 10 of 26 entries

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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 NPC13991 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	291
0.1-0.2	5635
0.2-0.3	13817
0.3-0.4	6708
0.4-0.5	3319
0.5-0.6	908
0.6-0.7	152
0.7-0.8	42
0.8-0.85	12
0.85-0.9	3
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6032	Remote Similarity	NPC473959
0.6032	Remote Similarity	NPC475704
0.6032	Remote Similarity	NPC52449
0.6032	Remote Similarity	NPC169275
0.6038	Remote Similarity	NPC159420

Showing 1 to 5 of 200 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 NPC13991 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	4451
0.2-0.3	3273
0.3-0.4	856
0.4-0.5	224
0.5-0.6	48
0.6-0.7	3
0.7-0.8	2
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
0.5634	Remote Similarity	NPD7339	Approved
0.5634	Remote Similarity	NPD4190	Phase 3
0.5634	Remote Similarity	NPD6942	Approved
0.5634	Remote Similarity	NPD5275	Approved
0.5652	Remote Similarity	NPD5276	Approved

Showing 1 to 5 of 28 entries

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Structure

External Identifiers

PubChem CID	6654
ChEMBL	CHEMBL442565
ZINC

Physicochemical Properties

Molecular Weight:	136.13
ALogP:	1.5162
MLogP:	2.56
XLogP:	4.177
# Rotatable Bonds:	3
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

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