NPASS Natural Product

Natural Product: NPC88938

Natural Product ID:	NPC88938
Common Name:	(1R,3S,4R,5S)-3,4,5-Trihydroxy-1-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexyl Palmitate
IUPAC Name:	[(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] hexadecanoate
Synonyms:
Molecular Formula:	C29H48N2O7
Standard InCHIKey:	YUDNMOGSYUZUOH-GUMXGHCMSA-N
Standard InCHI:	InChI=1S/C29H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)38-26(18-25(33)29(35)22(2)32)24-20-36-27(31-24)17-23-19-30-21-37-23/h19-22,25-26,29,32-33,35H,3-18H2,1-2H3/t22-,25-,26+,29+/m0/s1
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)O[C@@H](c1coc(n1)Cc1ocnc1)C[C@@H]([C@@H]([C@@H](O)C)O)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
NPO32703	pachastrissa sp.	Species	Calthropellidae	Eukaryota				PMID[10346943]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	0.8	ug/ml	12713406

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 NPC88938 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	222
0.1-0.2	2045
0.2-0.3	10714
0.3-0.4	14507
0.4-0.5	2983
0.5-0.6	370
0.6-0.7	31
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC306300
1.0	High Similarity	NPC58112
0.9718	High Similarity	NPC224395
0.9718	High Similarity	NPC208297
0.9713	High Similarity	NPC199461
0.9713	High Similarity	NPC46313
0.9713	High Similarity	NPC103452
0.9663	High Similarity	NPC48323
0.9663	High Similarity	NPC289029
0.9441	High Similarity	NPC107458
0.9441	High Similarity	NPC295653
0.9399	High Similarity	NPC258022
0.7108	Intermediate Similarity	NPC476829
0.7097	Intermediate Similarity	NPC477219
0.7064	Intermediate Similarity	NPC37924
0.7032	Intermediate Similarity	NPC325683
0.7032	Intermediate Similarity	NPC476828
0.6937	Remote Similarity	NPC299035
0.6937	Remote Similarity	NPC177432
0.6906	Remote Similarity	NPC477218
0.6906	Remote Similarity	NPC168135
0.6906	Remote Similarity	NPC322800
0.6895	Remote Similarity	NPC476831
0.6895	Remote Similarity	NPC476827
0.6895	Remote Similarity	NPC476826
0.6878	Remote Similarity	NPC476832
0.6864	Remote Similarity	NPC476830
0.6701	Remote Similarity	NPC30527
0.67	Remote Similarity	NPC314523
0.67	Remote Similarity	NPC58001
0.6224	Remote Similarity	NPC186452
0.6193	Remote Similarity	NPC211555
0.6187	Remote Similarity	NPC196449
0.6187	Remote Similarity	NPC314222
0.6181	Remote Similarity	NPC12660
0.615	Remote Similarity	NPC54983
0.6079	Remote Similarity	NPC309919
0.6078	Remote Similarity	NPC244536
0.6076	Remote Similarity	NPC477587
0.6076	Remote Similarity	NPC477589
0.6048	Remote Similarity	NPC472436
0.6025	Remote Similarity	NPC477590
0.6025	Remote Similarity	NPC477585
0.6025	Remote Similarity	NPC477586
0.6025	Remote Similarity	NPC477588
0.6024	Remote Similarity	NPC473833
0.6018	Remote Similarity	NPC153452
0.6009	Remote Similarity	NPC49195
0.5991	Remote Similarity	NPC289423
0.5991	Remote Similarity	NPC212766
0.5976	Remote Similarity	NPC471978
0.5975	Remote Similarity	NPC196718
0.5931	Remote Similarity	NPC90019
0.5927	Remote Similarity	NPC475301
0.5927	Remote Similarity	NPC472435
0.5927	Remote Similarity	NPC326930
0.5913	Remote Similarity	NPC315804
0.5913	Remote Similarity	NPC313804
0.5907	Remote Similarity	NPC102593
0.5904	Remote Similarity	NPC13603
0.5885	Remote Similarity	NPC316224
0.5878	Remote Similarity	NPC161801
0.587	Remote Similarity	NPC314270
0.5863	Remote Similarity	NPC53255
0.5863	Remote Similarity	NPC85879
0.585	Remote Similarity	NPC328928
0.5843	Remote Similarity	NPC470042
0.5843	Remote Similarity	NPC471979
0.5823	Remote Similarity	NPC471015
0.5754	Remote Similarity	NPC258048
0.5738	Remote Similarity	NPC186351
0.5732	Remote Similarity	NPC471013
0.5732	Remote Similarity	NPC148896
0.5732	Remote Similarity	NPC180668
0.5708	Remote Similarity	NPC316403
0.5686	Remote Similarity	NPC282346
0.5685	Remote Similarity	NPC324619
0.5685	Remote Similarity	NPC475315
0.5684	Remote Similarity	NPC54066
0.5668	Remote Similarity	NPC472434
0.5664	Remote Similarity	NPC472286
0.5664	Remote Similarity	NPC472287
0.5645	Remote Similarity	NPC58209
0.5645	Remote Similarity	NPC475533
0.564	Remote Similarity	NPC10904
0.5622	Remote Similarity	NPC75544
0.5605	Remote Similarity	NPC220408
0.5603	Remote Similarity	NPC209981

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC88938 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	759
0.2-0.3	2304
0.3-0.4	3836
0.4-0.5	1873
0.5-0.6	234
0.6-0.7	4
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
0.6233	Remote Similarity	NPD7896	Approved
0.6197	Remote Similarity	NPD6347	Phase 2
0.6093	Remote Similarity	NPD7490	Discontinued
0.6078	Remote Similarity	NPD4086	Phase 1
0.5983	Remote Similarity	NPD6974	Phase 3
0.5951	Remote Similarity	NPD5532	Phase 2
0.5887	Remote Similarity	NPD7180	Phase 3
0.5875	Remote Similarity	NPD5922	Phase 3
0.584	Remote Similarity	NPD7031	Phase 1
0.5837	Remote Similarity	NPD8356	Approved
0.5823	Remote Similarity	NPD8370	Discontinued
0.5823	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.5763	Remote Similarity	NPD5640	Discontinued
0.5756	Remote Similarity	NPD1659	Phase 1
0.5738	Remote Similarity	NPD8430	Approved
0.5732	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.5703	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.5702	Remote Similarity	NPD7853	Phase 2
0.5697	Remote Similarity	NPD6252	Clinical (unspecified phase)
0.5671	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.5671	Remote Similarity	NPD6169	Phase 1
0.5638	Remote Similarity	NPD3006	Discontinued
0.5633	Remote Similarity	NPD7886	Phase 2
0.5633	Remote Similarity	NPD7885	Phase 2
0.5608	Remote Similarity	NPD3801	Clinical (unspecified phase)
0.56	Remote Similarity	NPD2779	Approved

Structure

NPC88938 OpenBabel07101718272D 38 39 0 0 1 0 0 0 0 0999 V2000 -0.1676 13.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 14.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 13.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 12.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 11.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 10.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 8.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 7.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 6.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 5.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -1.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9305 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -0.6773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8815 -0.5119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -1.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -0.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -2.3715 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 2.8815 1.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 30 2 0 0 0 0 21 37 1 0 0 0 0 22 2 1 1 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 6 0 0 0 26 18 1 1 0 0 0 26 38 1 0 0 0 0 27 31 2 0 0 0 0 27 36 1 0 0 0 0 28 34 2 0 0 0 0 28 38 1 0 0 0 0 29 35 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	487125
ChEMBL	CHEMBL492184
ZINC

Physicochemical Properties

Molecular Weight:	536.35
ALogP:	-5.6208
MLogP:	3.66
XLogP:	7.062
# Rotatable Bonds:	28
Polar Surface Area:	139.05
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	38

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