NPASS Natural Product

Natural Product: NPC34070

Natural Product ID:	NPC34070
Common Name:	Okanin
IUPAC Name:	(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
Synonyms:
Molecular Formula:	C15H12O6
Standard InCHIKey:	GSBNFGRTUCCBTK-DAFODLJHSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
Canonical SMILES:	Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)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	Reference
NPO13694	Rhodococcus erythropolis	Species	Nocardiaceae	Bacteria	UNPD*
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	UNPD*
NPO17874	Mus striatus	Species	Muridae	Eukaryota	UNPD*
NPO19691	Mycena fagetorum	Species	Tricholomataceae	Eukaryota	UNPD*
NPO19819	Trichoderma viride	Species	Hypocreaceae	Eukaryota	UNPD*
NPO20454	Bidens pilosa	Species	Asteraceae	Eukaryota	UNPD*
NPO21796	Lepidium graminifolium	Species	Brassicaceae	Eukaryota	UNPD*
NPO22025	Drosera indica	Species	Droseraceae	Eukaryota	UNPD*
NPO22685	Astragalus bisulcatus	Species	Fabaceae	Eukaryota	UNPD*
NPO22911	Enterococcus faecalis	Species	Enterococcaceae	Bacteria	UNPD*

Showing 1 to 10 of 55 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Individual Protein	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	IC50	=	1200	nM	26762836
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	6000	nM	15588081
NPT2	Others	Unspecified		Activity	=	92	%	26762836
NPT2	Others	Unspecified		Activity	=	118	%	26762836

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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 NPC34070 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	276
0.1-0.2	1315
0.2-0.3	2989
0.3-0.4	7930
0.4-0.5	5138
0.5-0.6	3170
0.6-0.7	4629
0.7-0.8	4352
0.8-0.85	863
0.85-0.9	190
0.9-0.95	32
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.854	High Similarity	NPC471905
0.8542	High Similarity	NPC62042
0.8542	High Similarity	NPC248102
0.8542	High Similarity	NPC85131
0.8542	High Similarity	NPC77858

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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 NPC34070 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	300
0.1-0.2	958
0.2-0.3	1507
0.3-0.4	2893
0.4-0.5	2043
0.5-0.6	1005
0.6-0.7	337
0.7-0.8	100
0.8-0.85	12
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6577	Remote Similarity	NPD3268	Approved
0.6581	Remote Similarity	NPD1195	Approved
0.6587	Remote Similarity	NPD5710	Approved
0.6587	Remote Similarity	NPD5711	Approved
0.6587	Remote Similarity	NPD3787	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID34070 OpenBabel06191715362D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -5.1962 -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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -1.7321 -2.0000 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 0.8660 -0.5000 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 -0.8660 -0.5000 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -4.3301 2.5000 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 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281294
ChEMBL	CHEMBL222557
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.2042
MLogP:	2.45
XLogP:	1.914
# Rotatable Bonds:	8
Polar Surface Area:	118.22
# H-Bond Aceptor:	1
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	21

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