NPASS Natural Product

Natural Product: NPC60962

Natural Product ID:	NPC60962
Common Name:	1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One
IUPAC Name:	(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Synonyms:
Molecular Formula:	C21H20O5
Standard InCHIKey:	JUDCTVXWYFNGQQ-FQXJPFFWSA-N
Standard InCHI:	InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+
Canonical SMILES:	COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	PMID[12350137]
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	HerDing*
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
EC50	6
ED50	2
IC50	2
MIC	1
Others	2

Activity Type	# Activity
Cell Line	5
Organism	6
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	MIC	=	12.5	ug/ml	20691508
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	6780	nM	24857542
NPT2	Others	Unspecified		Ratio IC50	=	0.55		24857542
NPT2	Others	Unspecified		Ratio IC50	=	1.7		24857542
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	EC50	=	1100	nM	20004045
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	EC50	=	1400	nM	20004045
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	EC50	=	580	nM	20004045
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	>	50	ug/ml	12350137
NPT71	Cell Line	HEK293	Homo sapiens	EC50	=	22000	nM	20004045
NPT841	Organism	Leishmania major	Leishmania major	EC50	=	7400	nM	20004045

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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 NPC60962 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	180
0.1-0.2	1159
0.2-0.3	2881
0.3-0.4	8402
0.4-0.5	4564
0.5-0.6	2826
0.6-0.7	6404
0.7-0.8	3785
0.8-0.85	474
0.85-0.9	148
0.9-0.95	56
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8559	High Similarity	NPC33749
0.856	High Similarity	NPC28730
0.856	High Similarity	NPC17837
0.856	High Similarity	NPC214406
0.856	High Similarity	NPC18924

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 NPC60962 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	202
0.1-0.2	912
0.2-0.3	1327
0.3-0.4	2657
0.4-0.5	2018
0.5-0.6	1155
0.6-0.7	751
0.7-0.8	131
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6853	Remote Similarity	NPD4536	Approved
0.6857	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD37	Approved
0.6871	Remote Similarity	NPD2354	Approved
0.6875	Remote Similarity	NPD6032	Approved

Showing 1 to 5 of 200 entries

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Structure

CID60962 OpenBabel06191715392D 26 27 0 0 0 0 0 0 0 0999 V2000 10.3923 -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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 8.6603 -2.0000 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 7.7942 -1.5000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 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 9.5263 -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 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10904292
ChEMBL	CHEMBL482607
ZINC

Physicochemical Properties

Molecular Weight:	352.13
ALogP:	-0.098
MLogP:	3.22
XLogP:	3.458
# Rotatable Bonds:	11
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	26

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