NPASS Natural Product

Natural Product: NPC293424

Natural Product ID:	NPC293424
Common Name:
IUPAC Name:	3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione
Synonyms:
Molecular Formula:	C19H22O4
Standard InCHIKey:	ZXIUCXGVUOQMSH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3
Canonical SMILES:	CC(=CCOc1ccc(cc1)C1=C(CC(C)C)C(=O)OC1=O)C
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
NPO30573	Antrodia camphorata	Species	Fomitopsidaceae	Eukaryota				PMID[14738384]
NPO32621	antrodia cinnamomea	Species	Fomitopsidaceae	Eukaryota	mycelia			PMID[18522430]

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	1
Others	2

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	20.8	nM	14510589
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	67.9	%	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		ED50	>	20	ug/ml	7807120
NPT4524	Individual Protein	Genome polyprotein	Hepatitis C virus genotype 1a (isolate H) (HCV)	IC50	>	300000	nM	18553926

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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 NPC293424 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	176
0.1-0.2	1013
0.2-0.3	2152
0.3-0.4	5520
0.4-0.5	7567
0.5-0.6	3545
0.6-0.7	8208
0.7-0.8	2608
0.8-0.85	72
0.85-0.9	27
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7845	Intermediate Similarity	NPC227255
0.7845	Intermediate Similarity	NPC139891
0.7846	Intermediate Similarity	NPC473894
0.7846	Intermediate Similarity	NPC194979
0.7846	Intermediate Similarity	NPC474289

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 NPC293424 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	171
0.1-0.2	894
0.2-0.3	1210
0.3-0.4	2239
0.4-0.5	2280
0.5-0.6	1392
0.6-0.7	765
0.7-0.8	191
0.8-0.85	17
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7021	Intermediate Similarity	NPD1537	Approved
0.7021	Intermediate Similarity	NPD1519	Approved
0.7029	Intermediate Similarity	NPD1240	Approved
0.7039	Intermediate Similarity	NPD7075	Discontinued
0.704	Intermediate Similarity	NPD1137	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC293424 OpenBabel07101718242D 23 24 0 0 0 0 0 0 0 0999 V2000 -5.0468 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 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 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.3364 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 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 10 1 0 0 0 0 9 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 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 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10470895
ChEMBL	CHEMBL471117
ZINC

Physicochemical Properties

Molecular Weight:	314.15
ALogP:	2.1698
MLogP:	3.11
XLogP:	4.628
# Rotatable Bonds:	10
Polar Surface Area:	52.6
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	23

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