NPASS Natural Product

Natural Product: NPC114239

Natural Product ID:	NPC114239
Common Name:	1R-(+)-Alpha-Pinene
IUPAC Name:	(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
Synonyms:	alpha-PINENE
Molecular Formula:	C10H16
Standard InCHIKey:	GRWFGVWFFZKLTI-RKDXNWHRSA-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/t8-,9-/m1/s1
Canonical SMILES:	CC1=CC[C@@H]2C[C@H]1C2(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
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	UNPD*
NPO10053	Peperomia blanda	Species	Piperaceae	Eukaryota	UNPD*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10107	Melaleuca alternifolia	Species	Myrtaceae	Eukaryota	UNPD*
NPO10191	Ormosia balansae	Species	Limoniidae	Eukaryota	UNPD*
NPO10198	Protea barbigera	Species	Proteaceae	Eukaryota	UNPD*
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	TM-MC*
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	TCMID*
NPO10280	Cylindrotheca fusiformis	Species	Bacillariaceae	Eukaryota	UNPD*
NPO10352	Genista monosperma	Species	Fabaceae	Eukaryota	UNPD*

Showing 1 to 10 of 665 entries

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Biological Activity

Activity Type	# Activity
Others	11
Potency	9

Activity Type	# Activity
Individual Protein	1
Organism	6
Others	13

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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	=	20.8	%	14969531
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		10936.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		FC	=	2.6		24455984
NPT2	Others	Unspecified		Inhibition	=	51.3	%	24455984
NPT2	Others	Unspecified		Inhibition	=	33.6	%	24455984
NPT2	Others	Unspecified		Inhibition	=	24.4	%	24455984
NPT2	Others	Unspecified		Inhibition	=	31.5	%	24455984
NPT2	Others	Unspecified		Potency		3054.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1216.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43.5	nM	PubChem BioAssay data set

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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 NPC114239 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 NPC114239 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	82227
ChEMBL	CHEMBL1236329
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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