NPASS Natural Product

Natural Product: NPC46268

Natural Product ID:	NPC46268
Common Name:	Melophlin G
IUPAC Name:	(3Z)-3-(1-hydroxytetradecylidene)-1-methylpyrrolidine-2,4-dione
Synonyms:	Melophlin G
Molecular Formula:	C19H33NO3
Standard InCHIKey:	WHROYIOSKWOELO-VLGSPTGOSA-N
Standard InCHI:	InChI=1S/C19H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21)18-17(22)15-20(2)19(18)23/h21H,3-15H2,1-2H3/b18-16-
Canonical SMILES:	CCCCCCCCCCCCC/C(=C/1C(=O)CN(C1=O)C)/O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO16110	Melophlus sarassinorum	Species	Ancorinidae	Eukaryota				PMID[12542345]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	IC50	=	48.8	ug/ml	15620246

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 NPC46268 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	42
0.1-0.2	383
0.2-0.3	14730
0.3-0.4	11827
0.4-0.5	3679
0.5-0.6	199
0.6-0.7	25
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9342	High Similarity	NPC473810
0.8987	High Similarity	NPC319913
0.8875	High Similarity	NPC322672
0.8765	High Similarity	NPC473525
0.6977	Remote Similarity	NPC226982
0.6977	Remote Similarity	NPC277341
0.6962	Remote Similarity	NPC96272
0.6848	Remote Similarity	NPC17143
0.6848	Remote Similarity	NPC47230
0.6522	Remote Similarity	NPC324506
0.6471	Remote Similarity	NPC34672
0.641	Remote Similarity	NPC252684
0.6316	Remote Similarity	NPC53240
0.6316	Remote Similarity	NPC192843
0.631	Remote Similarity	NPC469836
0.6292	Remote Similarity	NPC209232
0.6211	Remote Similarity	NPC81195
0.6196	Remote Similarity	NPC475975
0.618	Remote Similarity	NPC471768
0.6163	Remote Similarity	NPC469835
0.6154	Remote Similarity	NPC133923
0.6139	Remote Similarity	NPC316730
0.6104	Remote Similarity	NPC281230
0.6078	Remote Similarity	NPC77703
0.6071	Remote Similarity	NPC477688
0.6058	Remote Similarity	NPC469604
0.6038	Remote Similarity	NPC470072
0.6026	Remote Similarity	NPC385
0.6	Remote Similarity	NPC97614
0.598	Remote Similarity	NPC233932
0.5978	Remote Similarity	NPC469838
0.5978	Remote Similarity	NPC469833
0.5926	Remote Similarity	NPC477707
0.5926	Remote Similarity	NPC469603
0.5922	Remote Similarity	NPC188785
0.5905	Remote Similarity	NPC470073
0.5888	Remote Similarity	NPC476276
0.5882	Remote Similarity	NPC90782
0.5872	Remote Similarity	NPC474431
0.5872	Remote Similarity	NPC474411
0.5865	Remote Similarity	NPC474244
0.5859	Remote Similarity	NPC38172
0.5854	Remote Similarity	NPC206660
0.5849	Remote Similarity	NPC476328
0.5816	Remote Similarity	NPC236322
0.581	Remote Similarity	NPC318544
0.581	Remote Similarity	NPC476877
0.58	Remote Similarity	NPC313265
0.5789	Remote Similarity	NPC76283
0.5784	Remote Similarity	NPC52820
0.5766	Remote Similarity	NPC469597
0.5763	Remote Similarity	NPC309525
0.5741	Remote Similarity	NPC474099
0.5741	Remote Similarity	NPC207820
0.5714	Remote Similarity	NPC28529
0.5701	Remote Similarity	NPC476876
0.5678	Remote Similarity	NPC36254
0.5673	Remote Similarity	NPC477964
0.5673	Remote Similarity	NPC26597
0.5663	Remote Similarity	NPC7029
0.566	Remote Similarity	NPC199831
0.566	Remote Similarity	NPC68001
0.566	Remote Similarity	NPC474827
0.566	Remote Similarity	NPC474828
0.5648	Remote Similarity	NPC176773

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC46268 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	63
0.1-0.2	436
0.2-0.3	4417
0.3-0.4	3572
0.4-0.5	642
0.5-0.6	31
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC46268 OpenBabel07101718302D 23 23 0 0 0 0 0 0 0 0999 V2000 10.9839 -6.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3906 -5.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8029 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 -5.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 -4.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2260 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 -3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54702788
ChEMBL	CHEMBL453163
ZINC

Physicochemical Properties

Molecular Weight:	323.25
ALogP:	-4.1501
MLogP:	3.11
XLogP:	6.67
# Rotatable Bonds:	15
Polar Surface Area:	57.61
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	23

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