NPASS Natural Product

Natural Product: NPC165106

Natural Product ID:	NPC165106
Common Name:	Terameprocol
IUPAC Name:	4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
Synonyms:	EM-1421; Terameprocol
Molecular Formula:	C22H30O4
Standard InCHIKey:	ORQFDHFZSMXRLM-IYBDPMFKSA-N
Standard InCHI:	InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+
Canonical SMILES:	COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C
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
NPO11167	Prunus ssiori	Species	Rosaceae	Eukaryota				UNPD*
NPO6903	Lecanora straminea	Species	Lecanoraceae	Eukaryota				UNPD*
NPO7128	Cynthia savignyi	NA	NA	NA				UNPD*
NPO7374	Seseli montanum	Species	Apiaceae	Eukaryota				UNPD*
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota	aerial parts	Erlang Mountain area of Sichuan Province, China	2007-SEP	PMID[19413342]
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota				UNPD*
NPO9834	Veronica austriaca	Species	Plantaginaceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
GI50	6
IC50	28
Others	46

Activity Type	# Activity
Cell Line	59
Organism	17
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	17100	nM	24080463
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	16600	nM	19615898
NPT1083	Cell Line	A-375	Homo sapiens	Inhibition	=	23	%	19615898
NPT1083	Cell Line	A-375	Homo sapiens	Inhibition	=	31	%	19615898
NPT1083	Cell Line	A-375	Homo sapiens	Inhibition	=	70	%	19615898
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	2500	nM	19615898
NPT111	Cell Line	K562	Homo sapiens	Activity	=	170.7	%	23434529
NPT111	Cell Line	K562	Homo sapiens	Activity	=	168	%	23434529
NPT111	Cell Line	K562	Homo sapiens	Activity	=	331.5	%	23434529
NPT111	Cell Line	K562	Homo sapiens	Activity	=	615.3	%	23434529

Showing 1 to 10 of 79 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 NPC165106 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	279
0.1-0.2	1232
0.2-0.3	2439
0.3-0.4	8974
0.4-0.5	4310
0.5-0.6	3814
0.6-0.7	6792
0.7-0.8	2381
0.8-0.85	477
0.85-0.9	152
0.9-0.95	33
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8475	Intermediate Similarity	NPC224814
0.8475	Intermediate Similarity	NPC14007
0.8475	Intermediate Similarity	NPC189844
0.8475	Intermediate Similarity	NPC60962
0.8475	Intermediate Similarity	NPC166759

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 NPC165106 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	1037
0.2-0.3	1031
0.3-0.4	2703
0.4-0.5	2009
0.5-0.6	1144
0.6-0.7	740
0.7-0.8	210
0.8-0.85	23
0.85-0.9	5
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7099	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD2798	Approved
0.7101	Intermediate Similarity	NPD5762	Approved
0.7101	Intermediate Similarity	NPD5763	Approved
0.7105	Intermediate Similarity	NPD288	Approved

Showing 1 to 5 of 200 entries

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Structure

CID165106 OpenBabel06191715532D 26 27 0 0 1 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 -4.0000 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 0.0000 2.0000 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 1.7321 -0.0000 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 -1.7321 -1.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 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 -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 -5.1962 -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 -1.0000 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 -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 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 1 1 6 0 0 0 15 16 1 0 0 0 0 16 2 1 1 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	476861
ChEMBL	CHEMBL90983
ZINC

Physicochemical Properties

Molecular Weight:	358.21
ALogP:	0.702
MLogP:	3.44
XLogP:	6.276
# Rotatable Bonds:	15
Polar Surface Area:	36.92
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	26

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