NPASS Natural Product

Natural Product: NPC473411

Natural Product ID:	NPC473411
Common Name:	Sid470675
IUPAC Name:	5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol
Synonyms:	NSC-381864
Molecular Formula:	C17H18O4
Standard InCHIKey:	UQIWTPQGJCCTPA-SNAWJCMRSA-N
Standard InCHI:	InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4+
Canonical SMILES:	COc1cc(/C=C/c2ccc(c(c2)O)OC)cc(c1)OC
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
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	Rhizomes			PMID[10714491]

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Biological Activity

Activity Type	# Activity
AC50	1
ED50	2
GI50	57
IC50	14
Others	3

Activity Type	# Activity
Cell Line	66
Individual Protein	2
Organism	3
Others	6

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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		2432.2	nM	25651042
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		3349.65	nM	25760525
NPT116	Cell Line	HL-60	Homo sapiens	AC50	=	900	nM	21051535
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	700	nM	21051535
NPT116	Cell Line	HL-60	Homo sapiens	GI50		1749.85	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		16749.43	nM	25768706
NPT141	Organism	Agrobacterium tumefaciens	Agrobacterium tumefaciens	Inhibition	=	22	%	11575968
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		36057.86	nM	12713407
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		6412.1	nM	22365752
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		3935.5	nM	11000028

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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 NPC473411 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	232
0.1-0.2	1256
0.2-0.3	3304
0.3-0.4	9444
0.4-0.5	3389
0.5-0.6	2880
0.6-0.7	5050
0.7-0.8	4025
0.8-0.85	691
0.85-0.9	456
0.9-0.95	105
0.95-1	57

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Similarity Score	Similarity Level	Natural Product ID
0.8952	High Similarity	NPC118533
0.8952	High Similarity	NPC242032
0.8952	High Similarity	NPC165045
0.8952	High Similarity	NPC319625
0.8952	High Similarity	NPC163332

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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 NPC473411 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	243
0.1-0.2	923
0.2-0.3	1602
0.3-0.4	2789
0.4-0.5	1790
0.5-0.6	1016
0.6-0.7	643
0.7-0.8	136
0.8-0.85	8
0.85-0.9	10
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6901	Remote Similarity	NPD3062	Approved
0.6901	Remote Similarity	NPD3059	Approved
0.6901	Remote Similarity	NPD3061	Approved
0.6905	Remote Similarity	NPD3134	Approved
0.6909	Remote Similarity	NPD7090	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC473411 OpenBabel07101718222D 21 22 0 0 0 0 0 0 0 0999 V2000 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 2.5981 1.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 6.0622 2.5000 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 4.3301 1.5000 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 3.0000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5385086
ChEMBL	CHEMBL419378
ZINC

Physicochemical Properties

Molecular Weight:	286.12
ALogP:	-0.1479
MLogP:	2.89
XLogP:	3.819
# Rotatable Bonds:	9
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	21

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