NPASS Natural Product

Natural Product: NPC120225

Natural Product ID:	NPC120225
Common Name:	2-Phenylethyl (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate
IUPAC Name:	2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C18H18O4
Standard InCHIKey:	CZQNYPBIOHVQQN-CSKARUKUSA-N
Standard InCHI:	InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
Canonical SMILES:	COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18129	Notopterygii rhizoma et radix	NA	NA	NA	TCMSP*
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	TM-MC*
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	TCMID*
NPO24644	Hansenia forbesii	Species	Apiaceae	Eukaryota	TM-MC*
NPO2953	Ostericum grosseserratum	Species	Apiaceae	Eukaryota	TM-MC*
NPO30125	Notopterygium forbesii	NA	NA	NA	TCM_Taiwan*
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	PMID[1593279]

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Biological Activity

Activity Type	# Activity
EC50	1
GI50	55
IC50	2
MIC	2
Others	1

Activity Type	# Activity
Cell Line	55
Individual Protein	4
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50		20137.24	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		14487.72	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		351.56	nM	PubChem BioAssay data set
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	>	100000	nM	7473544
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	100000	nM	11831895
NPT139	Cell Line	HT-29	Homo sapiens	GI50		21330.45	nM	PubChem BioAssay data set
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	MIC	>	50	ug/ml	1593279
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		16143.59	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		21627.19	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		21727.01	nM	PubChem BioAssay data set

Showing 1 to 10 of 61 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 NPC120225 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	181
0.1-0.2	992
0.2-0.3	2219
0.3-0.4	5954
0.4-0.5	7458
0.5-0.6	2288
0.6-0.7	6177
0.7-0.8	4577
0.8-0.85	725
0.85-0.9	253
0.9-0.95	57
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.8655	High Similarity	NPC226250
0.8655	High Similarity	NPC8547
0.8655	High Similarity	NPC173746
0.8655	High Similarity	NPC257124
0.8661	High Similarity	NPC58279

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 NPC120225 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	822
0.2-0.3	1385
0.3-0.4	2411
0.4-0.5	2095
0.5-0.6	1214
0.6-0.7	801
0.7-0.8	233
0.8-0.85	10
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7083	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2492	Phase 1
0.7086	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3750	Approved

Showing 1 to 5 of 200 entries

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Structure

CID120225 OpenBabel06191715472D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5284444
ChEMBL	CHEMBL442022
ZINC

Physicochemical Properties

Molecular Weight:	298.12
ALogP:	0.0251
MLogP:	3
XLogP:	5.24
# Rotatable Bonds:	9
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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