NPASS Natural Product

Natural Product: NPC173608

Natural Product ID:	NPC173608
Common Name:	3,4,5-Trimethoxydihydrocinnamic Acid
IUPAC Name:	3-(3,4,5-trimethoxyphenyl)propanoic acid
Synonyms:	3,4,5-Trimethoxydihydrocinnamic Acid
Molecular Formula:	C12H16O5
Standard InCHIKey:	ZCYXGVJUZBKJAI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
Canonical SMILES:	COc1cc(CCC(=O)O)cc(c1OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[19812218]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[19812218]
NPO33179	piper sp.	Species	Piperaceae	Eukaryota		PMID[15568762]

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT487	Organism	Cladosporium cladosporioides	Cladosporium cladosporioides	Activity	=	10	ug	15568762
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	Activity	=	10	ug	15568762

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 NPC173608 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	189
0.1-0.2	927
0.2-0.3	2491
0.3-0.4	5929
0.4-0.5	7577
0.5-0.6	2383
0.6-0.7	5232
0.7-0.8	5639
0.8-0.85	469
0.85-0.9	50
0.9-0.95	3
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8268	Intermediate Similarity	NPC75713
0.8271	Intermediate Similarity	NPC319969
0.8271	Intermediate Similarity	NPC5423
0.8271	Intermediate Similarity	NPC111888
0.8273	Intermediate Similarity	NPC177644

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 NPC173608 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	800
0.2-0.3	1686
0.3-0.4	2650
0.4-0.5	1884
0.5-0.6	1154
0.6-0.7	578
0.7-0.8	194
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7	Intermediate Similarity	NPD454	Approved
0.7	Intermediate Similarity	NPD3926	Phase 2
0.7007	Intermediate Similarity	NPD4534	Discontinued
0.7012	Intermediate Similarity	NPD7251	Discontinued
0.7016	Intermediate Similarity	NPD1242	Phase 1

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	64860
ChEMBL	CHEMBL484645
ZINC

Physicochemical Properties

Molecular Weight:	240.10
ALogP:	-0.298
MLogP:	2.23
XLogP:	1.051
# Rotatable Bonds:	10
Polar Surface Area:	64.99
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	17

Download Data

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