NPASS Natural Product

Natural Product: NPC155393

Natural Product ID:	NPC155393
Common Name:	2-Allylphenol
IUPAC Name:	2-prop-2-enylphenol
Synonyms:	2-Allylphenol
Molecular Formula:	C9H10O
Standard InCHIKey:	QIRNGVVZBINFMX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
Canonical SMILES:	C=CCc1ccccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO5033	Alpinia galanga	Species	Zingiberaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
EC50	6
Kd	1
Others	9
Potency	2

Activity Type	# Activity
Individual Protein	1
Organism	15
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		1380.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Kd	=	72000	nM	23473072
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2705	Organism	Alternaria solani	Alternaria solani	EC50	=	31.29	ug/ml	10.1016/j.cropro.2007.02.007
NPT4738	Organism	Passalora fulva	Passalora fulva	EC50	=	52.22	ug/ml	10.1016/j.cropro.2007.02.007
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	EC50	=	21.7	ug/ml	10.1016/j.cropro.2007.02.007
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	FC	=	1.7		19685448
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	FC	=	0.9		19685448
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	EC50	=	25.4	ug/ml	19685448
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Inhibition	=	70	%	19685448

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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 NPC155393 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	163
0.1-0.2	1419
0.2-0.3	3973
0.3-0.4	9649
0.4-0.5	4419
0.5-0.6	7184
0.6-0.7	3118
0.7-0.8	700
0.8-0.85	163
0.85-0.9	69
0.9-0.95	29
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8144	Intermediate Similarity	NPC222522
0.8144	Intermediate Similarity	NPC196479
0.8144	Intermediate Similarity	NPC313030
0.8144	Intermediate Similarity	NPC71002
0.8144	Intermediate Similarity	NPC249828

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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 NPC155393 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	1121
0.2-0.3	1172
0.3-0.4	2894
0.4-0.5	2047
0.5-0.6	1156
0.6-0.7	468
0.7-0.8	81
0.8-0.85	8
0.85-0.9	9
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD5535	Approved
0.6667	Remote Similarity	NPD1358	Approved
0.6667	Remote Similarity	NPD9716	Approved
0.6694	Remote Similarity	NPD4908	Phase 1
0.6694	Remote Similarity	NPD1529	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	15624
ChEMBL	CHEMBL1229950
ZINC

Physicochemical Properties

Molecular Weight:	134.07
ALogP:	0.5684
MLogP:	2.34
XLogP:	2.928
# Rotatable Bonds:	3
Polar Surface Area:	20.23
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	10

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