NPASS Natural Product

Natural Product: NPC120464

Natural Product ID:	NPC120464
Common Name:	Tricin
IUPAC Name:	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
Synonyms:	Tricin
Molecular Formula:	C17H14O7
Standard InCHIKey:	HRGUSFBJBOKSML-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
Canonical SMILES:	COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10010	Evernia vulpina	Species	Parmeliaceae	Eukaryota	UNPD*
NPO1033	Plectranthus nummularius	Species	Lamiaceae	Eukaryota	UNPD*
NPO10542	Liparis keitaoensis	Species	Liparidae	Eukaryota	UNPD*
NPO10765	Dracaena concinna	Species	Asparagaceae	Eukaryota	UNPD*
NPO10889	Heterochordaria abietina	NA	NA	NA	UNPD*
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	TM-MC*
NPO10970	Osmorhiza aristata	Species	Apiaceae	Eukaryota	UNPD*
NPO11153	Entada polystachya	Species	Fabaceae	Eukaryota	UNPD*
NPO11339	Litsea salicifolia	Species	Lauraceae	Eukaryota	UNPD*
NPO11506	Stipa vaseyi	Species	Poaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
GI50	7
IC50	2
Others	1

Activity Type	# Activity
Cell Line	9
Individual Protein	1

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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	=	7.5	ug/ml	12608861
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	22.27	%	25497988
NPT168	Cell Line	P388	Mus musculus	GI50	>	10	ug/ml	12608861
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	3	ug/ml	12608861
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	6.5	ug/ml	12608861
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	2030	nM	10.1007/s00044-010-9412-4
NPT521	Cell Line	RBL-2H3	Rattus norvegicus	IC50	=	4830	nM	14510616
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	>	10	ug/ml	12608861
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	7.7	ug/ml	12608861
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	4.6	ug/ml	12608861

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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 NPC120464 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	306
0.1-0.2	1275
0.2-0.3	2871
0.3-0.4	6877
0.4-0.5	6021
0.5-0.6	2342
0.6-0.7	3394
0.7-0.8	4087
0.8-0.85	1710
0.85-0.9	1317
0.9-0.95	555
0.95-1	134

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Similarity Score	Similarity Level	Natural Product ID
0.94	High Similarity	NPC22472
0.94	High Similarity	NPC476410
0.94	High Similarity	NPC172202
0.94	High Similarity	NPC176300
0.94	High Similarity	NPC19687

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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 NPC120464 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	330
0.1-0.2	890
0.2-0.3	1721
0.3-0.4	2632
0.4-0.5	1816
0.5-0.6	1070
0.6-0.7	516
0.7-0.8	125
0.8-0.85	36
0.85-0.9	18
0.9-0.95	4
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6943	Remote Similarity	NPD4060	Phase 1
0.6946	Remote Similarity	NPD7458	Discontinued
0.6948	Remote Similarity	NPD2861	Phase 2
0.6954	Remote Similarity	NPD3972	Approved
0.6954	Remote Similarity	NPD1481	Phase 2

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Structure

CID120464 OpenBabel06191715472D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 1.7321 -0.0000 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 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 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 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 3.4641 3.0000 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 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 0.8660 -0.5000 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 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 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 -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 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281702
ChEMBL	CHEMBL454320
ZINC

Physicochemical Properties

Molecular Weight:	330.07
ALogP:	-1.9881
MLogP:	2.56
XLogP:	0.679
# Rotatable Bonds:	8
Polar Surface Area:	105.45
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	24

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