NPASS Natural Product

Natural Product: NPC128249

Natural Product ID:	NPC128249
Common Name:	Eutypoid B
IUPAC Name:	4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-2H-furan-5-one
Synonyms:	Eutypoid B
Molecular Formula:	C17H14O4
Standard InCHIKey:	ULAOSFXVLZDDJW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O4/c18-14-5-1-11(2-6-14)9-13-10-21-17(20)16(13)12-3-7-15(19)8-4-12/h1-8,18-19H,9-10H2
Canonical SMILES:	Oc1ccc(cc1)CC1=C(C(=O)OC1)c1ccc(cc1)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
NPO30770	Penicillium sp.	Species	Aspergillaceae	Eukaryota		North Sea		PMID[21126094]
NPO30770	Penicillium sp.	Species	Aspergillaceae	Eukaryota				PMID[21126094]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	=	780	nM	21126094

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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 NPC128249 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	161
0.1-0.2	792
0.2-0.3	2049
0.3-0.4	4524
0.4-0.5	8457
0.5-0.6	3746
0.6-0.7	8224
0.7-0.8	2790
0.8-0.85	116
0.85-0.9	24
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7899	Intermediate Similarity	NPC95381
0.7903	Intermediate Similarity	NPC322332
0.7903	Intermediate Similarity	NPC295034
0.7907	Intermediate Similarity	NPC469929
0.7907	Intermediate Similarity	NPC12694

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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 NPC128249 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	728
0.2-0.3	1195
0.3-0.4	2059
0.4-0.5	2569
0.5-0.6	1521
0.6-0.7	727
0.7-0.8	187
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6978	Remote Similarity	NPD1520	Approved
0.6984	Remote Similarity	NPD5951	Approved
0.6985	Remote Similarity	NPD1296	Phase 2
0.6985	Remote Similarity	NPD411	Approved
0.6986	Remote Similarity	NPD5403	Approved

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Structure

CID128249 OpenBabel06191715482D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7330 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 3.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 3.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50993749
ChEMBL	CHEMBL1669585
ZINC

Physicochemical Properties

Molecular Weight:	282.09
ALogP:	-0.4673
MLogP:	2.89
XLogP:	2.843
# Rotatable Bonds:	5
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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