NPASS Natural Product

Natural Product: NPC66384

Natural Product ID:	NPC66384
Common Name:	4,4',6-Trihydroxy-2-Methoxydihydrochalcone
IUPAC Name:	3-(2,4-dihydroxy-6-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
Synonyms:
Molecular Formula:	C16H16O5
Standard InCHIKey:	AQMBVNGTZRFEPF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H16O5/c1-21-16-9-12(18)8-15(20)13(16)6-7-14(19)10-2-4-11(17)5-3-10/h2-5,8-9,17-18,20H,6-7H2,1H3
Canonical SMILES:	COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)O
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
NPO12714	Dracaena cochinchinensis	Species	Asparagaceae	Eukaryota	Stems	Ningming County, Guangxi autonomous region, China	2006-JAN	PMID[17883259]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	=	111100	nM	26636180

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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 NPC66384 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	216
0.1-0.2	1104
0.2-0.3	2368
0.3-0.4	5786
0.4-0.5	7346
0.5-0.6	2341
0.6-0.7	4191
0.7-0.8	4928
0.8-0.85	1639
0.85-0.9	670
0.9-0.95	240
0.95-1	60

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Similarity Score	Similarity Level	Natural Product ID
0.9111	High Similarity	NPC18260
0.9111	High Similarity	NPC78913
0.9111	High Similarity	NPC329203
0.9111	High Similarity	NPC150648
0.9118	High Similarity	NPC40118

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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 NPC66384 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	234
0.1-0.2	918
0.2-0.3	1267
0.3-0.4	2264
0.4-0.5	2264
0.5-0.6	1364
0.6-0.7	603
0.7-0.8	201
0.8-0.85	31
0.85-0.9	11
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7126	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD2861	Phase 2
0.716	Intermediate Similarity	NPD7229	Phase 3
0.7168	Intermediate Similarity	NPD4360	Phase 2
0.7168	Intermediate Similarity	NPD4363	Phase 3

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Structure

NPC66384 OpenBabel07101718282D 21 22 0 0 0 0 0 0 0 0999 V2000 -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 -2.5981 -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 -3.4641 -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 -0.8660 -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 0.8660 0.5000 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 -4.3301 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 21 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 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 12 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13939318
ChEMBL	CHEMBL400281
ZINC

Physicochemical Properties

Molecular Weight:	288.10
ALogP:	-1.5993
MLogP:	2.67
XLogP:	1.428
# Rotatable Bonds:	9
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	21

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