NPASS Natural Product

Natural Product: NPC319913

Natural Product ID:	NPC319913
Common Name:	Melophlin Q
IUPAC Name:
Synonyms:	Melophlin Q
Molecular Formula:	C21H37NO3
Standard InCHIKey:	DOKONNWENRHBTP-HNENSFHCSA-N
Standard InCHI:	InChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,23H,5-15H2,1-4H3/b19-18-
Canonical SMILES:	CC(CCCCCCCCCCC/C(=C/1C(=O)C(N(C1=O)C)C)/O)C
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
NPO29853	Melophlus sarasinorum	Species	Ancorinidae	Eukaryota				PMID[16755057]
NPO31422	Melophlus	Genus	Ancorinidae	Eukaryota				PMID[16755057]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT376	Cell Line	A498	Homo sapiens	IC50	=	3400	nM	18334299

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 NPC319913 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	49
0.1-0.2	420
0.2-0.3	10863
0.3-0.4	13202
0.4-0.5	5762
0.5-0.6	547
0.6-0.7	39
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9875	High Similarity	NPC322672
0.9753	High Similarity	NPC473525
0.9375	High Similarity	NPC473810
0.8987	High Similarity	NPC46268
0.7391	Intermediate Similarity	NPC324506
0.734	Intermediate Similarity	NPC17143
0.734	Intermediate Similarity	NPC47230
0.6699	Remote Similarity	NPC77703
0.6636	Remote Similarity	NPC476276
0.6632	Remote Similarity	NPC76283
0.6604	Remote Similarity	NPC476328
0.6538	Remote Similarity	NPC188785
0.6512	Remote Similarity	NPC96272
0.6481	Remote Similarity	NPC207820
0.6441	Remote Similarity	NPC309525
0.6389	Remote Similarity	NPC176773
0.6383	Remote Similarity	NPC226982
0.6383	Remote Similarity	NPC277341
0.6364	Remote Similarity	NPC469603
0.6355	Remote Similarity	NPC469604
0.6306	Remote Similarity	NPC474411
0.6306	Remote Similarity	NPC474431
0.6263	Remote Similarity	NPC322966
0.6262	Remote Similarity	NPC476877
0.6261	Remote Similarity	NPC474006
0.6195	Remote Similarity	NPC469597
0.6186	Remote Similarity	NPC475975
0.6147	Remote Similarity	NPC476876
0.6132	Remote Similarity	NPC316730
0.6132	Remote Similarity	NPC26597
0.6132	Remote Similarity	NPC477964
0.6087	Remote Similarity	NPC34672
0.6075	Remote Similarity	NPC474001
0.6064	Remote Similarity	NPC469492
0.6058	Remote Similarity	NPC150041
0.6055	Remote Similarity	NPC476921
0.6055	Remote Similarity	NPC133420
0.6055	Remote Similarity	NPC87919
0.6048	Remote Similarity	NPC120335
0.6036	Remote Similarity	NPC474099
0.6036	Remote Similarity	NPC470072
0.6019	Remote Similarity	NPC474244
0.6019	Remote Similarity	NPC38172
0.6018	Remote Similarity	NPC58281
0.6	Remote Similarity	NPC328895
0.6	Remote Similarity	NPC469517
0.5978	Remote Similarity	NPC469835
0.5965	Remote Similarity	NPC314550
0.5963	Remote Similarity	NPC474827
0.5963	Remote Similarity	NPC68001
0.5963	Remote Similarity	NPC199831
0.5963	Remote Similarity	NPC474828
0.5962	Remote Similarity	NPC313265
0.5946	Remote Similarity	NPC271562
0.5943	Remote Similarity	NPC52820
0.5943	Remote Similarity	NPC476344
0.5938	Remote Similarity	NPC209232
0.5922	Remote Similarity	NPC145707
0.5909	Remote Similarity	NPC470073
0.5893	Remote Similarity	NPC476918
0.5893	Remote Similarity	NPC171734
0.5877	Remote Similarity	NPC476875
0.5849	Remote Similarity	NPC476449
0.5847	Remote Similarity	NPC471673
0.5833	Remote Similarity	NPC474985
0.5825	Remote Similarity	NPC159568
0.5825	Remote Similarity	NPC476019
0.5825	Remote Similarity	NPC53240
0.5825	Remote Similarity	NPC236322
0.5824	Remote Similarity	NPC97614
0.582	Remote Similarity	NPC36254
0.5818	Remote Similarity	NPC318544
0.5816	Remote Similarity	NPC469838
0.5816	Remote Similarity	NPC469833
0.5814	Remote Similarity	NPC252684
0.5795	Remote Similarity	NPC61473
0.5794	Remote Similarity	NPC91036
0.5789	Remote Similarity	NPC63511
0.5784	Remote Similarity	NPC116231
0.5766	Remote Similarity	NPC475239
0.5766	Remote Similarity	NPC470596
0.5761	Remote Similarity	NPC469836
0.5755	Remote Similarity	NPC471635
0.5755	Remote Similarity	NPC476261
0.5755	Remote Similarity	NPC25033
0.5755	Remote Similarity	NPC119225
0.5755	Remote Similarity	NPC470382
0.575	Remote Similarity	NPC13351
0.5743	Remote Similarity	NPC157479
0.5743	Remote Similarity	NPC469860
0.5743	Remote Similarity	NPC130436
0.5743	Remote Similarity	NPC469861
0.5743	Remote Similarity	NPC472136
0.5741	Remote Similarity	NPC220234
0.5728	Remote Similarity	NPC81195
0.5726	Remote Similarity	NPC474984
0.5714	Remote Similarity	NPC192843
0.5714	Remote Similarity	NPC476926
0.5714	Remote Similarity	NPC96731
0.5714	Remote Similarity	NPC90782
0.5714	Remote Similarity	NPC471109
0.5714	Remote Similarity	NPC477688
0.5702	Remote Similarity	NPC315188
0.5701	Remote Similarity	NPC47076
0.5701	Remote Similarity	NPC134504
0.5688	Remote Similarity	NPC233932
0.5682	Remote Similarity	NPC315848
0.5682	Remote Similarity	NPC315210
0.5676	Remote Similarity	NPC474563
0.5676	Remote Similarity	NPC265094
0.567	Remote Similarity	NPC471768
0.567	Remote Similarity	NPC268580
0.5657	Remote Similarity	NPC235078
0.5644	Remote Similarity	NPC311769
0.5644	Remote Similarity	NPC182106
0.5644	Remote Similarity	NPC147513
0.5638	Remote Similarity	NPC327272
0.5636	Remote Similarity	NPC144714
0.5636	Remote Similarity	NPC34193
0.5636	Remote Similarity	NPC100810
0.562	Remote Similarity	NPC11379
0.5618	Remote Similarity	NPC474329
0.5618	Remote Similarity	NPC474304
0.5614	Remote Similarity	NPC470595
0.5607	Remote Similarity	NPC40663
0.56	Remote Similarity	NPC262880
0.56	Remote Similarity	NPC247902

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC319913 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	70
0.1-0.2	341
0.2-0.3	3324
0.3-0.4	4147
0.4-0.5	1156
0.5-0.6	122
0.6-0.7	1
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
0.6195	Remote Similarity	NPD1376	Discontinued
0.596	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.5795	Remote Similarity	NPD7341	Phase 2
0.5778	Remote Similarity	NPD620	Approved
0.5714	Remote Similarity	NPD7333	Discontinued
0.5701	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5673	Remote Similarity	NPD2682	Approved
0.5667	Remote Similarity	NPD3159	Discontinued
0.5645	Remote Similarity	NPD3677	Clinical (unspecified phase)

Structure

CID319913 OpenBabel06191716152D 25 25 0 0 1 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 12.3852 -5.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 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 6.6437 -3.8735 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 6.0559 -3.0645 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 5.0614 -3.1691 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 4.4736 -2.3600 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 3.4791 -2.4646 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 2.8913 -1.6555 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 0.8090 0.5878 0.0000 C 0 0 3 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 1.3090 -0.9511 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 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL466975
ZINC

Physicochemical Properties

Molecular Weight:	351.28
ALogP:	-2.7009
MLogP:	3.33
XLogP:	7.704
# Rotatable Bonds:	17
Polar Surface Area:	57.61
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	25

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs