NPASS Natural Product

Natural Product: NPC203924

Natural Product ID:	NPC203924
Common Name:	1,2,3-Trimethoxy-5-Propenyl-Benzene
IUPAC Name:	1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene
Synonyms:
Molecular Formula:	C12H16O3
Standard InCHIKey:	RRXOQHQFJOQLQR-AATRIKPKSA-N
Standard InCHI:	InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+
Canonical SMILES:	C/C=C/c1cc(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	Reference
NPO11262	Alpinia katsumadai hayat	Species	Staphylinidae	Eukaryota	TCMSP*
NPO12028	Acori tataninowii rhizoma	NA	NA	NA	TCMSP*
NPO1382	Hyptis tomentosa	Species	Lamiaceae	Eukaryota	UNPD*
NPO14093	Auxenochlorella protothecoides	Species	Chlorellaceae	Eukaryota	UNPD*
NPO17811	Cephalonoplos segetum	Species	Asteraceae	Eukaryota	UNPD*
NPO19928	Lachnoanaerobaculum saburreum	Species	Lachnospiraceae	Bacteria	UNPD*
NPO24911	Heterogorgia uatumani	Species	Plexauridae	Eukaryota	UNPD*
NPO25682	Acorus calamus	Species	Acoraceae	Eukaryota	TM-MC*
NPO2665	Andinobates fulguritus	Species	Dendrobatidae	Eukaryota	UNPD*
NPO28409	Lens phaseoloides	Species	Fabaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Others	30

Activity Type	# Activity
Cell Line	1
Organism	29

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell Line	L929	Mus musculus	Activity	=	1.74	%	18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	109		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	194		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	88		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	164		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	73		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	155		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	30		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	24		18487049
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	18		18487049

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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 NPC203924 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	285
0.1-0.2	1432
0.2-0.3	4364
0.3-0.4	9723
0.4-0.5	2180
0.5-0.6	4125
0.6-0.7	6105
0.7-0.8	2222
0.8-0.85	300
0.85-0.9	127
0.9-0.95	23
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8393	Intermediate Similarity	NPC173746
0.8393	Intermediate Similarity	NPC139617
0.8393	Intermediate Similarity	NPC8547
0.8393	Intermediate Similarity	NPC78918
0.8393	Intermediate Similarity	NPC257124

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 NPC203924 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	269
0.1-0.2	1094
0.2-0.3	1828
0.3-0.4	2721
0.4-0.5	1671
0.5-0.6	936
0.6-0.7	549
0.7-0.8	84
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD2423	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD5242	Approved
0.6688	Remote Similarity	NPD3926	Phase 2
0.6688	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.669	Remote Similarity	NPD7466	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	5318557
ChEMBL	CHEMBL121548
ZINC

Physicochemical Properties

Molecular Weight:	208.11
ALogP:	0.7519
MLogP:	2.45
XLogP:	2.88
# Rotatable Bonds:	8
Polar Surface Area:	27.69
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	15

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