NPASS Natural Product

Natural Product: NPC254625

Natural Product ID:	NPC254625
Common Name:	5-(3,4-Dimethoxyphenethyl)-1,2,3-Trimethoxybenzene
IUPAC Name:	5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3-trimethoxybenzene
Synonyms:
Molecular Formula:	C19H24O5
Standard InCHIKey:	XKKZNLRWNSUNBW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3
Canonical SMILES:	COc1ccc(cc1OC)CCc1cc(OC)c(c(c1)OC)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
NPO11242	Gynochthodes parvifolia	Species	Rubiaceae	Eukaryota				UNPD*
NPO13053	Corydalis conspersa	Species	Papaveraceae	Eukaryota				UNPD*
NPO15280	Sideritis grandiflora	Species	Lamiaceae	Eukaryota				UNPD*
NPO15662	Ligustrum ovalifolium	Species	Oleaceae	Eukaryota				UNPD*
NPO1575	Mikania luetzelburgii	Species	Asteraceae	Eukaryota				UNPD*
NPO326	Pittosporum brevicalyx	Species	Pittosporaceae	Eukaryota				UNPD*
NPO32832	combretum caffrum	Species	Combretaceae	Eukaryota				PMID[3404149]
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota	stems	Yunnan Province, China	2004	PMID[17253844]
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota				UNPD*
NPO4581	Ungernia victoris	Species	Amaryllidaceae	Eukaryota				UNPD*

Showing 1 to 10 of 13 entries

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Biological Activity

Activity Type	# Activity
IC50	8
Others	4

Activity Type	# Activity
Cell Line	6
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	200000	nM	17253844
NPT137	Cell Line	L1210	Mus musculus	IC50	=	20000	nM	3404149
NPT137	Cell Line	L1210	Mus musculus	Activity	=	25	%	3404149
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	15000	nM	10.1016/0960-894X(95)00008-H
NPT168	Cell Line	P388	Mus musculus	IC50	=	15000	nM	10.1016/0960-894X(95)00008-H
NPT2	Others	Unspecified		IC50	=	15000	nM	10.1016/0960-894X(95)00008-H
NPT2	Others	Unspecified		Inhibition	=	37	%	3404149
NPT2	Others	Unspecified		Inhibition	=	63	%	3404149
NPT2	Others	Unspecified		Inhibition	=	88	%	3404149
NPT2	Others	Unspecified		IC50	>	100000	nM	3404149

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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 NPC254625 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	317
0.1-0.2	1241
0.2-0.3	2943
0.3-0.4	9532
0.4-0.5	3516
0.5-0.6	2996
0.6-0.7	5800
0.7-0.8	3489
0.8-0.85	617
0.85-0.9	325
0.9-0.95	106
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.88	High Similarity	NPC472597
0.88	High Similarity	NPC30043
0.88	High Similarity	NPC469625
0.88	High Similarity	NPC141493
0.8803	High Similarity	NPC219070

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 NPC254625 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	1000
0.2-0.3	1328
0.3-0.4	2753
0.4-0.5	1897
0.5-0.6	1026
0.6-0.7	648
0.7-0.8	180
0.8-0.85	11
0.85-0.9	1
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6992	Remote Similarity	NPD2232	Approved
0.6992	Remote Similarity	NPD2233	Approved
0.6992	Remote Similarity	NPD3972	Approved
0.7	Intermediate Similarity	NPD6385	Approved
0.7	Intermediate Similarity	NPD1182	Approved

Showing 1 to 5 of 200 entries

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Structure

CID254625 OpenBabel06191716052D 24 25 0 0 0 0 0 0 0 0999 V2000 -6.9282 4.0000 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 0.0000 -2.0000 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 1.7321 -0.0000 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 -2.5981 1.5000 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 -6.0622 1.5000 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 -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 -4.3301 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 -6.0622 2.5000 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 -0.8660 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -1.5000 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 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3086528
ChEMBL	CHEMBL307158
ZINC

Physicochemical Properties

Molecular Weight:	332.16
ALogP:	-0.1342
MLogP:	3
XLogP:	3.678
# Rotatable Bonds:	13
Polar Surface Area:	46.15
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	24

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