NPASS Natural Product

Natural Product: NPC322672

Natural Product ID:	NPC322672
Common Name:	Melophlin R
IUPAC Name:
Synonyms:	Melophlin R
Molecular Formula:	C21H37NO3
Standard InCHIKey:	QDDWPSIPKTZOEU-HNENSFHCSA-N
Standard InCHI:	InChI=1S/C21H37NO3/c1-5-16(2)14-12-10-8-6-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,23H,5-15H2,1-4H3/b19-18-
Canonical SMILES:	CCC(CCCCCCCCCC/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	4

Activity Type	# Activity
Cell Line	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell Line	L929	Mus musculus	IC50	<	10000	nM	18334299
NPT376	Cell Line	A498	Homo sapiens	IC50	<	10000	nM	18334299
NPT2	Others	Unspecified		IC50	<	10000	nM	18334299
NPT165	Cell Line	HeLa	Homo sapiens	IC50	<	10000	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 NPC322672 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	51
0.1-0.2	427
0.2-0.3	9727
0.3-0.4	13637
0.4-0.5	6333
0.5-0.6	667
0.6-0.7	40
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC473525
0.9875	High Similarity	NPC319913
0.95	High Similarity	NPC473810
0.8875	High Similarity	NPC46268
0.7447	Intermediate Similarity	NPC47230
0.7447	Intermediate Similarity	NPC17143
0.7312	Intermediate Similarity	NPC324506
0.6796	Remote Similarity	NPC77703
0.6737	Remote Similarity	NPC76283
0.6729	Remote Similarity	NPC476276
0.6698	Remote Similarity	NPC476328
0.6574	Remote Similarity	NPC207820
0.6525	Remote Similarity	NPC309525
0.6481	Remote Similarity	NPC176773
0.6476	Remote Similarity	NPC188785
0.6455	Remote Similarity	NPC469603
0.6449	Remote Similarity	NPC469604
0.6437	Remote Similarity	NPC96272
0.6396	Remote Similarity	NPC474411
0.6396	Remote Similarity	NPC474431
0.6364	Remote Similarity	NPC322966
0.6348	Remote Similarity	NPC474006
0.6316	Remote Similarity	NPC226982
0.6316	Remote Similarity	NPC277341
0.6283	Remote Similarity	NPC469597
0.6226	Remote Similarity	NPC316730
0.6226	Remote Similarity	NPC477964
0.6204	Remote Similarity	NPC476877
0.617	Remote Similarity	NPC469492
0.6168	Remote Similarity	NPC474001
0.6154	Remote Similarity	NPC150041
0.6147	Remote Similarity	NPC476921
0.6147	Remote Similarity	NPC87919
0.6147	Remote Similarity	NPC133420
0.6129	Remote Similarity	NPC120335
0.6126	Remote Similarity	NPC470072
0.6122	Remote Similarity	NPC475975
0.6106	Remote Similarity	NPC58281
0.6105	Remote Similarity	NPC469517
0.6091	Remote Similarity	NPC476876
0.6075	Remote Similarity	NPC26597
0.6053	Remote Similarity	NPC314550
0.6038	Remote Similarity	NPC476344
0.6036	Remote Similarity	NPC271562
0.6022	Remote Similarity	NPC34672
0.6019	Remote Similarity	NPC145707
0.6	Remote Similarity	NPC470073
0.5982	Remote Similarity	NPC474099
0.5982	Remote Similarity	NPC476918
0.5982	Remote Similarity	NPC171734
0.5963	Remote Similarity	NPC474244
0.5962	Remote Similarity	NPC38172
0.5943	Remote Similarity	NPC476449
0.5934	Remote Similarity	NPC328895
0.5932	Remote Similarity	NPC471673
0.5922	Remote Similarity	NPC476019
0.5922	Remote Similarity	NPC159568
0.5914	Remote Similarity	NPC469835
0.5909	Remote Similarity	NPC474828
0.5909	Remote Similarity	NPC61473
0.5909	Remote Similarity	NPC474827
0.5909	Remote Similarity	NPC199831
0.5909	Remote Similarity	NPC318544
0.5909	Remote Similarity	NPC68001
0.5905	Remote Similarity	NPC313265
0.5888	Remote Similarity	NPC52820
0.5888	Remote Similarity	NPC91036
0.5882	Remote Similarity	NPC116231
0.5877	Remote Similarity	NPC63511
0.5876	Remote Similarity	NPC209232
0.5856	Remote Similarity	NPC475239
0.5856	Remote Similarity	NPC470596
0.5849	Remote Similarity	NPC471635
0.5849	Remote Similarity	NPC119225
0.5849	Remote Similarity	NPC476261
0.5849	Remote Similarity	NPC470382
0.5849	Remote Similarity	NPC25033
0.5842	Remote Similarity	NPC157479
0.5842	Remote Similarity	NPC472136
0.5833	Remote Similarity	NPC13351
0.5833	Remote Similarity	NPC220234
0.5826	Remote Similarity	NPC476875
0.5804	Remote Similarity	NPC476926
0.5798	Remote Similarity	NPC96731
0.5798	Remote Similarity	NPC471109
0.5794	Remote Similarity	NPC134504
0.5794	Remote Similarity	NPC47076
0.5785	Remote Similarity	NPC315188
0.578	Remote Similarity	NPC474985
0.5773	Remote Similarity	NPC268580
0.5772	Remote Similarity	NPC36254
0.5769	Remote Similarity	NPC236322
0.5769	Remote Similarity	NPC53240
0.5766	Remote Similarity	NPC265094
0.5766	Remote Similarity	NPC474563
0.5761	Remote Similarity	NPC97614
0.5758	Remote Similarity	NPC469833
0.5758	Remote Similarity	NPC315848
0.5758	Remote Similarity	NPC315210
0.5758	Remote Similarity	NPC469838
0.5747	Remote Similarity	NPC252684
0.5743	Remote Similarity	NPC147513
0.5743	Remote Similarity	NPC182106
0.5743	Remote Similarity	NPC311769
0.573	Remote Similarity	NPC474304
0.573	Remote Similarity	NPC474329
0.5727	Remote Similarity	NPC144714
0.5727	Remote Similarity	NPC34193
0.5727	Remote Similarity	NPC100810
0.5702	Remote Similarity	NPC11379
0.5702	Remote Similarity	NPC470595
0.5701	Remote Similarity	NPC40663
0.5699	Remote Similarity	NPC469836
0.5686	Remote Similarity	NPC472161
0.5686	Remote Similarity	NPC469861
0.5686	Remote Similarity	NPC469860
0.5686	Remote Similarity	NPC130436
0.568	Remote Similarity	NPC247902
0.568	Remote Similarity	NPC262880
0.5678	Remote Similarity	NPC103391
0.5678	Remote Similarity	NPC472536
0.5678	Remote Similarity	NPC474984
0.5676	Remote Similarity	NPC152718
0.5676	Remote Similarity	NPC226509
0.5676	Remote Similarity	NPC470592
0.5673	Remote Similarity	NPC81195
0.5669	Remote Similarity	NPC41162
0.566	Remote Similarity	NPC93027
0.566	Remote Similarity	NPC247316
0.5652	Remote Similarity	NPC469914
0.5652	Remote Similarity	NPC90782
0.5652	Remote Similarity	NPC21324
0.5652	Remote Similarity	NPC67608
0.5652	Remote Similarity	NPC477688
0.5648	Remote Similarity	NPC3604
0.5647	Remote Similarity	NPC192843
0.5636	Remote Similarity	NPC233932
0.563	Remote Similarity	NPC288629
0.5619	Remote Similarity	NPC473056
0.5612	Remote Similarity	NPC471768
0.5604	Remote Similarity	NPC476626
0.56	Remote Similarity	NPC235078
0.56	Remote Similarity	NPC215474

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC322672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	71
0.1-0.2	335
0.2-0.3	3088
0.3-0.4	4242
0.4-0.5	1268
0.5-0.6	155
0.6-0.7	2
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
0.6283	Remote Similarity	NPD1376	Discontinued
0.6061	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD7341	Phase 2
0.5889	Remote Similarity	NPD620	Approved
0.5804	Remote Similarity	NPD7333	Discontinued
0.5794	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD2682	Approved
0.575	Remote Similarity	NPD3159	Discontinued
0.5726	Remote Similarity	NPD3677	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD7331	Phase 2
0.5652	Remote Similarity	NPD2695	Approved
0.5652	Remote Similarity	NPD2697	Approved
0.5652	Remote Similarity	NPD2694	Approved
0.5652	Remote Similarity	NPD2696	Approved
0.5636	Remote Similarity	NPD5359	Clinical (unspecified phase)
0.562	Remote Similarity	NPD2132	Phase 3

Structure

CID322672 OpenBabel06191716162D 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 11.2096 -4.2644 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 11.3906 -5.9870 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 7.6382 -3.7690 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 8.2260 -4.5780 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 9.2206 -4.4735 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 9.8083 -5.2825 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 10.8029 -5.1780 0.0000 C 0 0 3 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 5 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 16 1 0 0 0 0 6 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	CHEMBL513011
ZINC

Physicochemical Properties

Molecular Weight:	351.28
ALogP:	-3.0891
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

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