NPASS Natural Product

Natural Product: NPC325936

Natural Product ID:	NPC325936
Common Name:	[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-Hexaenoyl]Oxy-3-Hexadecoxypropyl] 2-(Trimethylazaniumyl)Ethyl Phosphate
IUPAC Name:	[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:
Molecular Formula:	C46H82NO7P
Standard InCHIKey:	QQQQNYAHSSIZBU-HIQXTUQZSA-N
Standard InCHI:	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-/t45-/m1/s1
Canonical SMILES:	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(OCC[N+](C)(C)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[24023812]

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set

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 NPC325936 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	40
0.1-0.2	548
0.2-0.3	10462
0.3-0.4	11667
0.4-0.5	6975
0.5-0.6	1087
0.6-0.7	88
0.7-0.8	17
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8974	High Similarity	NPC178758
0.8974	High Similarity	NPC196102
0.84	Intermediate Similarity	NPC305223
0.8	Intermediate Similarity	NPC127145
0.8	Intermediate Similarity	NPC475930
0.7895	Intermediate Similarity	NPC474674
0.7867	Intermediate Similarity	NPC320663
0.7867	Intermediate Similarity	NPC224700
0.7763	Intermediate Similarity	NPC137620
0.7763	Intermediate Similarity	NPC474675
0.7436	Intermediate Similarity	NPC170963
0.7436	Intermediate Similarity	NPC33267
0.7436	Intermediate Similarity	NPC169976
0.7436	Intermediate Similarity	NPC324165
0.7436	Intermediate Similarity	NPC114640
0.7436	Intermediate Similarity	NPC126366
0.7432	Intermediate Similarity	NPC54925
0.7342	Intermediate Similarity	NPC54460
0.7333	Intermediate Similarity	NPC329906
0.7051	Intermediate Similarity	NPC475443
0.7051	Intermediate Similarity	NPC473829
0.7024	Intermediate Similarity	NPC474833
0.6977	Remote Similarity	NPC82799
0.6962	Remote Similarity	NPC473559
0.6962	Remote Similarity	NPC48218
0.6962	Remote Similarity	NPC141481
0.6962	Remote Similarity	NPC324981
0.6875	Remote Similarity	NPC473772
0.6835	Remote Similarity	NPC330426
0.6835	Remote Similarity	NPC104537
0.6835	Remote Similarity	NPC148192
0.6835	Remote Similarity	NPC271921
0.6835	Remote Similarity	NPC127091
0.6835	Remote Similarity	NPC22101
0.68	Remote Similarity	NPC328786
0.68	Remote Similarity	NPC474627
0.68	Remote Similarity	NPC201338
0.679	Remote Similarity	NPC476660
0.6744	Remote Similarity	NPC474702
0.6739	Remote Similarity	NPC159369
0.6739	Remote Similarity	NPC39290
0.6709	Remote Similarity	NPC476656
0.6709	Remote Similarity	NPC476659
0.6667	Remote Similarity	NPC476658
0.6628	Remote Similarity	NPC317263
0.6588	Remote Similarity	NPC330017
0.6582	Remote Similarity	NPC476657
0.6582	Remote Similarity	NPC476654
0.6582	Remote Similarity	NPC476655
0.6517	Remote Similarity	NPC474312
0.6494	Remote Similarity	NPC81896
0.6494	Remote Similarity	NPC321919
0.6486	Remote Similarity	NPC200845
0.6486	Remote Similarity	NPC128061
0.6486	Remote Similarity	NPC223677
0.6486	Remote Similarity	NPC28779
0.6486	Remote Similarity	NPC10316
0.641	Remote Similarity	NPC328776
0.641	Remote Similarity	NPC321838
0.641	Remote Similarity	NPC320305
0.6386	Remote Similarity	NPC42526
0.6375	Remote Similarity	NPC238646
0.6353	Remote Similarity	NPC470994
0.6353	Remote Similarity	NPC474321
0.6341	Remote Similarity	NPC209327
0.6341	Remote Similarity	NPC474812
0.6341	Remote Similarity	NPC273508
0.6338	Remote Similarity	NPC207815
0.6296	Remote Similarity	NPC284447
0.6292	Remote Similarity	NPC477523
0.6282	Remote Similarity	NPC229252
0.6282	Remote Similarity	NPC143857
0.6267	Remote Similarity	NPC52264
0.6265	Remote Similarity	NPC470436
0.625	Remote Similarity	NPC68343
0.625	Remote Similarity	NPC328089
0.6235	Remote Similarity	NPC470435
0.6222	Remote Similarity	NPC477524
0.622	Remote Similarity	NPC473357
0.622	Remote Similarity	NPC193029
0.6216	Remote Similarity	NPC139545
0.6216	Remote Similarity	NPC309606
0.6216	Remote Similarity	NPC71761
0.6216	Remote Similarity	NPC39633
0.6203	Remote Similarity	NPC201939
0.619	Remote Similarity	NPC324638
0.6173	Remote Similarity	NPC326651
0.6173	Remote Similarity	NPC322319
0.6173	Remote Similarity	NPC325117
0.6154	Remote Similarity	NPC474267
0.6145	Remote Similarity	NPC475760
0.6133	Remote Similarity	NPC137538
0.6125	Remote Similarity	NPC316674
0.6098	Remote Similarity	NPC83965
0.6081	Remote Similarity	NPC473872
0.6076	Remote Similarity	NPC243532
0.6053	Remote Similarity	NPC228473
0.6044	Remote Similarity	NPC21693
0.6044	Remote Similarity	NPC236649
0.6042	Remote Similarity	NPC81195
0.6024	Remote Similarity	NPC26500
0.6024	Remote Similarity	NPC99619
0.6024	Remote Similarity	NPC25298
0.6	Remote Similarity	NPC66460
0.6	Remote Similarity	NPC271282
0.6	Remote Similarity	NPC97614
0.6	Remote Similarity	NPC263574
0.6	Remote Similarity	NPC325929
0.6	Remote Similarity	NPC469747
0.6	Remote Similarity	NPC175614
0.5977	Remote Similarity	NPC288086
0.5976	Remote Similarity	NPC326268
0.5976	Remote Similarity	NPC318420
0.5946	Remote Similarity	NPC262968
0.5934	Remote Similarity	NPC469920
0.593	Remote Similarity	NPC475762
0.5926	Remote Similarity	NPC29697
0.5914	Remote Similarity	NPC470313
0.5914	Remote Similarity	NPC38295
0.5914	Remote Similarity	NPC473500
0.5914	Remote Similarity	NPC156089
0.5909	Remote Similarity	NPC264417
0.5909	Remote Similarity	NPC217095
0.5909	Remote Similarity	NPC3094
0.5897	Remote Similarity	NPC323436
0.5897	Remote Similarity	NPC211752
0.5897	Remote Similarity	NPC323597
0.5897	Remote Similarity	NPC323498
0.5889	Remote Similarity	NPC218817
0.5889	Remote Similarity	NPC11796
0.5882	Remote Similarity	NPC317583
0.5882	Remote Similarity	NPC329656
0.5882	Remote Similarity	NPC103712
0.5882	Remote Similarity	NPC291196
0.5882	Remote Similarity	NPC130618
0.5875	Remote Similarity	NPC328311
0.5875	Remote Similarity	NPC299730
0.5862	Remote Similarity	NPC474705
0.5862	Remote Similarity	NPC167145
0.5843	Remote Similarity	NPC49392
0.5843	Remote Similarity	NPC190400
0.5843	Remote Similarity	NPC470899
0.5833	Remote Similarity	NPC478100
0.5825	Remote Similarity	NPC233932
0.5824	Remote Similarity	NPC470149
0.5824	Remote Similarity	NPC470148
0.5818	Remote Similarity	NPC261750
0.5818	Remote Similarity	NPC1111
0.5816	Remote Similarity	NPC53240
0.5811	Remote Similarity	NPC224227
0.5811	Remote Similarity	NPC55678
0.5806	Remote Similarity	NPC477487
0.5802	Remote Similarity	NPC113293
0.5795	Remote Similarity	NPC330016
0.5795	Remote Similarity	NPC474551
0.5795	Remote Similarity	NPC160540
0.5783	Remote Similarity	NPC255863
0.5783	Remote Similarity	NPC296436
0.5783	Remote Similarity	NPC136164
0.5783	Remote Similarity	NPC176215
0.5783	Remote Similarity	NPC245947
0.5778	Remote Similarity	NPC110813
0.5769	Remote Similarity	NPC477201
0.5769	Remote Similarity	NPC327388
0.5765	Remote Similarity	NPC249713
0.5765	Remote Similarity	NPC218477
0.5761	Remote Similarity	NPC470147
0.5761	Remote Similarity	NPC133226
0.5755	Remote Similarity	NPC74035
0.575	Remote Similarity	NPC329003
0.575	Remote Similarity	NPC325550
0.575	Remote Similarity	NPC326524
0.5747	Remote Similarity	NPC84038
0.5745	Remote Similarity	NPC253801
0.5732	Remote Similarity	NPC470965
0.573	Remote Similarity	NPC285840
0.573	Remote Similarity	NPC327041
0.5714	Remote Similarity	NPC477982
0.5714	Remote Similarity	NPC290563
0.5714	Remote Similarity	NPC6095
0.5714	Remote Similarity	NPC32467
0.5714	Remote Similarity	NPC478101
0.5714	Remote Similarity	NPC248775
0.5714	Remote Similarity	NPC87564
0.5714	Remote Similarity	NPC261831
0.5714	Remote Similarity	NPC85813
0.5714	Remote Similarity	NPC424
0.5714	Remote Similarity	NPC281972
0.5714	Remote Similarity	NPC133377
0.5714	Remote Similarity	NPC25417
0.5714	Remote Similarity	NPC88966
0.5714	Remote Similarity	NPC154245
0.5701	Remote Similarity	NPC475918
0.5696	Remote Similarity	NPC471277
0.5696	Remote Similarity	NPC471279
0.5684	Remote Similarity	NPC41856
0.5684	Remote Similarity	NPC163093
0.5682	Remote Similarity	NPC238425
0.5682	Remote Similarity	NPC185186
0.5682	Remote Similarity	NPC474543

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC325936 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	53
0.1-0.2	799
0.2-0.3	4556
0.3-0.4	2954
0.4-0.5	655
0.5-0.6	133
0.6-0.7	7
0.7-0.8	4
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
0.7867	Intermediate Similarity	NPD8278	Approved
0.7778	Intermediate Similarity	NPD6949	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD8277	Approved
0.7183	Intermediate Similarity	NPD6950	Discontinued
0.6574	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD7347	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD4283	Discontinued
0.6197	Remote Similarity	NPD4840	Approved
0.619	Remote Similarity	NPD3212	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD3197	Phase 1
0.6026	Remote Similarity	NPD6109	Phase 1
0.5972	Remote Similarity	NPD5343	Approved
0.5946	Remote Similarity	NPD28	Approved
0.5946	Remote Similarity	NPD29	Approved
0.5859	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5802	Remote Similarity	NPD3205	Discontinued
0.5775	Remote Similarity	NPD6097	Approved
0.5775	Remote Similarity	NPD6096	Approved
0.5714	Remote Similarity	NPD3196	Approved
0.5714	Remote Similarity	NPD3194	Approved
0.5714	Remote Similarity	NPD3195	Phase 2
0.5714	Remote Similarity	NPD4266	Approved
0.5686	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5657	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD6706	Discontinued
0.5635	Remote Similarity	NPD8302	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD6936	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD6935	Phase 3

Structure

CID325936 OpenBabel06191716182D 55 54 0 0 1 0 0 0 0 0999 V2000 6.4641 4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1244 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1244 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2583 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2583 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3923 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6603 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7321 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 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 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 41 1 0 0 0 0 39 46 1 0 0 0 0 40 42 1 0 0 0 0 40 47 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 43 51 1 0 0 0 0 44 45 1 0 0 0 0 44 53 1 0 0 0 0 45 43 1 6 0 0 0 45 54 1 0 0 0 0 46 48 2 0 0 0 0 46 54 1 0 0 0 0 49 55 2 0 0 0 0 50 55 1 0 0 0 0 52 55 1 0 0 0 0 53 55 1 0 0 0 0 M CHG 2 47 1 50 -1 M END $$$$

External Identifiers

PubChem CID	16759366
ChEMBL	CHEMBL1553181
ZINC

Physicochemical Properties

Molecular Weight:	791.58
ALogP:	-3.108
MLogP:	5.53
XLogP:	15.422
# Rotatable Bonds:	46
Polar Surface Area:	103.93
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	55

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
Similar NPs/Drugs