NPASS Natural Product

Natural Product: NPC264976

Natural Product ID:	NPC264976
Common Name:	(E)-4-(2,3-Dihydrocinnamoyloxy)Cinnamic Acid
IUPAC Name:	(E)-3-[4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
Synonyms:
Molecular Formula:	C18H16O4
Standard InCHIKey:	BPVXGRWWQGNXFW-XYOKQWHBSA-N
Standard InCHI:	InChI=1S/C18H16O4/c19-17(20)12-8-15-6-10-16(11-7-15)22-18(21)13-9-14-4-2-1-3-5-14/h1-8,10-12H,9,13H2,(H,19,20)/b12-8+
Canonical SMILES:	O=C(Oc1ccc(cc1)/C=C/C(=O)O)CCc1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32851	brazilian green propolis	Species	NA	NA		Brazil		PMID[21865046]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	1
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	1.08		10.6019/CHEMBL1201861
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	86	%	97381

Showing 1 to 2 of 2 entries

Previous1Next

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 NPC264976 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	203
0.1-0.2	1093
0.2-0.3	2305
0.3-0.4	6050
0.4-0.5	7119
0.5-0.6	2863
0.6-0.7	7493
0.7-0.8	3594
0.8-0.85	149
0.85-0.9	18
0.9-0.95	2
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7934	Intermediate Similarity	NPC252004
0.7934	Intermediate Similarity	NPC285350
0.7939	Intermediate Similarity	NPC470976
0.7939	Intermediate Similarity	NPC250727
0.7939	Intermediate Similarity	NPC196979

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC264976 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	910
0.2-0.3	1113
0.3-0.4	2164
0.4-0.5	2277
0.5-0.6	1465
0.6-0.7	754
0.7-0.8	228
0.8-0.85	26
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7154	Intermediate Similarity	NPD9266	Approved
0.7154	Intermediate Similarity	NPD74	Approved
0.7163	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6004	Phase 3
0.7163	Intermediate Similarity	NPD6005	Phase 3

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC264976 OpenBabel07101719242D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 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 -3.4641 1.0000 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 -3.4641 0.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 1.7321 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 1.5000 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 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10518022
ChEMBL	CHEMBL1818958
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	0.1274
MLogP:	3
XLogP:	6.355
# Rotatable Bonds:	8
Polar Surface Area:	63.6
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs