NPASS Natural Product

Natural Product: NPC123948

Natural Product ID:	NPC123948
Common Name:	(E)-3,4,3',5'-Tetramethoxystilbene
IUPAC Name:	1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
Synonyms:	(E)-3,4,3',5'-Tetramethoxystilbene; (E)-3,5,30,40-Tetramethoxystilbene; (E)3,3',4,5'-Tetramethoxystilbene
Molecular Formula:	C18H20O4
Standard InCHIKey:	PTVAOGIYBMTHSN-AATRIKPKSA-N
Standard InCHI:	InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+
Canonical SMILES:	COc1cc(/C=C/c2ccc(c(c2)OC)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
ED50	5
GI50	56
IC50	23
Others	16

Activity Type	# Activity
Cell Line	78
Individual Protein	6
Organism	1
Others	15

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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		41114.97	nM	23398362
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		46558.61	nM	22443262
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	33300	nM	26083682
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	33300	nM	19691309
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	25	nM	16413186
NPT139	Cell Line	HT-29	Homo sapiens	GI50		19275.25	nM	1402961
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		73620.71	nM	18183025
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		31988.95	nM	10.6019/CHEMBL1201861
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		7079.46	nM	PubChem BioAssay data set
NPT1603	Individual Protein	Cytochrome P450 1A1	Homo sapiens	IC50	=	750	nM	15217276

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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 NPC123948 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	302
0.1-0.2	1363
0.2-0.3	3666
0.3-0.4	9889
0.4-0.5	2563
0.5-0.6	3420
0.6-0.7	5932
0.7-0.8	2920
0.8-0.85	561
0.85-0.9	201
0.9-0.95	67
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.864	High Similarity	NPC160991
0.8655	High Similarity	NPC216929
0.8655	High Similarity	NPC126935
0.8655	High Similarity	NPC312713
0.8655	High Similarity	NPC57268

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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 NPC123948 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	1034
0.2-0.3	1449
0.3-0.4	2845
0.4-0.5	1799
0.5-0.6	996
0.6-0.7	605
0.7-0.8	125
0.8-0.85	10
0.85-0.9	3
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6849	Remote Similarity	NPD4584	Approved
0.6849	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD1652	Phase 2
0.6853	Remote Similarity	NPD6674	Discontinued
0.6863	Remote Similarity	NPD919	Approved

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Structure

NPC123948 OpenBabel07101719512D 22 23 0 0 0 0 0 0 0 0999 V2000 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 -1.7321 -0.0000 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 3.4641 0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 0.5000 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 1.7321 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 6.0622 0.5000 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 0.0000 -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 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 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 -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 22 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5387294
ChEMBL	CHEMBL44509
ZINC

Physicochemical Properties

Molecular Weight:	300.14
ALogP:	0.2606
MLogP:	3
XLogP:	4.338
# Rotatable Bonds:	10
Polar Surface Area:	36.92
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	22

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