NPASS Natural Product

Natural Product: NPC107458

Natural Product ID:	NPC107458
Common Name:	(2S,3S,4S,6R)-3,4,6-Trihydroxy-6-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexan-2-Yl 14-Methylpentadecanoate
IUPAC Name:	[(2S,3S,4S,6R)-3,4,6-trihydroxy-6-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexan-2-yl] 14-methylpentadecanoate
Synonyms:
Molecular Formula:	C29H48N2O7
Standard InCHIKey:	BQNITYRHUGZQQB-VCHQRZIOSA-N
Standard InCHI:	InChI=1S/C29H48N2O7/c1-21(2)14-12-10-8-6-4-5-7-9-11-13-15-28(34)38-22(3)29(35)26(33)17-25(32)24-19-36-27(31-24)16-23-18-30-20-37-23/h18-22,25-26,29,32-33,35H,4-17H2,1-3H3/t22-,25+,26-,29+/m0/s1
Canonical SMILES:	CC(CCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)O)O)O)C)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
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	18053728

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 NPC107458 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	204
0.1-0.2	1465
0.2-0.3	8251
0.3-0.4	16808
0.4-0.5	3517
0.5-0.6	589
0.6-0.7	36
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	5
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC295653
0.9721	High Similarity	NPC224395
0.9721	High Similarity	NPC208297
0.9716	High Similarity	NPC199461
0.9716	High Similarity	NPC46313
0.9716	High Similarity	NPC103452
0.9617	High Similarity	NPC258022
0.9441	High Similarity	NPC88938
0.9441	High Similarity	NPC58112
0.9441	High Similarity	NPC306300
0.9344	High Similarity	NPC48323
0.9344	High Similarity	NPC289029
0.7136	Intermediate Similarity	NPC476829
0.7123	Intermediate Similarity	NPC477219
0.7091	Intermediate Similarity	NPC37924
0.7059	Intermediate Similarity	NPC476832
0.7059	Intermediate Similarity	NPC476828
0.7059	Intermediate Similarity	NPC325683
0.7009	Intermediate Similarity	NPC477218
0.6968	Remote Similarity	NPC476830
0.6964	Remote Similarity	NPC177432
0.6964	Remote Similarity	NPC299035
0.6933	Remote Similarity	NPC322800
0.6933	Remote Similarity	NPC168135
0.6923	Remote Similarity	NPC476831
0.6923	Remote Similarity	NPC476826
0.6923	Remote Similarity	NPC476827
0.6821	Remote Similarity	NPC30527
0.6816	Remote Similarity	NPC314523
0.6816	Remote Similarity	NPC58001
0.6463	Remote Similarity	NPC244536
0.6345	Remote Similarity	NPC186452
0.6313	Remote Similarity	NPC211555
0.63	Remote Similarity	NPC12660
0.6279	Remote Similarity	NPC314222
0.6279	Remote Similarity	NPC196449
0.6269	Remote Similarity	NPC54983
0.6256	Remote Similarity	NPC49195
0.6176	Remote Similarity	NPC477587
0.6176	Remote Similarity	NPC477589
0.6157	Remote Similarity	NPC315804
0.6157	Remote Similarity	NPC313804
0.6125	Remote Similarity	NPC477588
0.6125	Remote Similarity	NPC477585
0.6125	Remote Similarity	NPC477590
0.6125	Remote Similarity	NPC477586
0.612	Remote Similarity	NPC473833
0.6114	Remote Similarity	NPC314270
0.6114	Remote Similarity	NPC309919
0.608	Remote Similarity	NPC472436
0.6071	Remote Similarity	NPC471978
0.6049	Remote Similarity	NPC316224
0.6024	Remote Similarity	NPC326930
0.6024	Remote Similarity	NPC475301
0.6	Remote Similarity	NPC13603
0.596	Remote Similarity	NPC85879
0.596	Remote Similarity	NPC53255
0.596	Remote Similarity	NPC472435
0.5956	Remote Similarity	NPC316403
0.5945	Remote Similarity	NPC328928
0.5941	Remote Similarity	NPC196718
0.5941	Remote Similarity	NPC102593
0.5938	Remote Similarity	NPC470042
0.5938	Remote Similarity	NPC471979
0.592	Remote Similarity	NPC471015
0.5907	Remote Similarity	NPC186351
0.588	Remote Similarity	NPC75544
0.5857	Remote Similarity	NPC475455
0.585	Remote Similarity	NPC258048
0.5847	Remote Similarity	NPC161801
0.583	Remote Similarity	NPC180668
0.583	Remote Similarity	NPC471013
0.583	Remote Similarity	NPC148896
0.5783	Remote Similarity	NPC324619
0.5783	Remote Similarity	NPC475315
0.5781	Remote Similarity	NPC282346
0.5776	Remote Similarity	NPC153452
0.5759	Remote Similarity	NPC209981
0.5756	Remote Similarity	NPC212766
0.5756	Remote Similarity	NPC289423
0.5743	Remote Similarity	NPC475533
0.5737	Remote Similarity	NPC10904
0.572	Remote Similarity	NPC220852
0.572	Remote Similarity	NPC54066
0.572	Remote Similarity	NPC323752
0.5703	Remote Similarity	NPC472434
0.5702	Remote Similarity	NPC472287
0.5702	Remote Similarity	NPC472286
0.5696	Remote Similarity	NPC90019
0.5693	Remote Similarity	NPC50274
0.568	Remote Similarity	NPC58209
0.5669	Remote Similarity	NPC314882
0.5667	Remote Similarity	NPC319232
0.5667	Remote Similarity	NPC24370
0.5665	Remote Similarity	NPC229348
0.566	Remote Similarity	NPC472285
0.565	Remote Similarity	NPC285343
0.5642	Remote Similarity	NPC478006
0.5631	Remote Similarity	NPC237219
0.5619	Remote Similarity	NPC256912
0.5618	Remote Similarity	NPC72715
0.5615	Remote Similarity	NPC89987
0.5615	Remote Similarity	NPC471004
0.5613	Remote Similarity	NPC165964
0.56	Remote Similarity	NPC149708
0.56	Remote Similarity	NPC472284
0.56	Remote Similarity	NPC75179

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC107458 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	573
0.2-0.3	2065
0.3-0.4	3859
0.4-0.5	2229
0.5-0.6	276
0.6-0.7	6
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
0.654	Remote Similarity	NPD6347	Phase 2
0.6495	Remote Similarity	NPD7896	Approved
0.6463	Remote Similarity	NPD4086	Phase 1
0.6432	Remote Similarity	NPD7490	Discontinued
0.6179	Remote Similarity	NPD8370	Discontinued
0.6009	Remote Similarity	NPD8356	Approved
0.592	Remote Similarity	NPD5532	Phase 2
0.5907	Remote Similarity	NPD8430	Approved
0.588	Remote Similarity	NPD6974	Phase 3
0.5858	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD5922	Phase 3
0.5819	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.5809	Remote Similarity	NPD7031	Phase 1
0.5798	Remote Similarity	NPD5640	Discontinued
0.5787	Remote Similarity	NPD7180	Phase 3
0.5785	Remote Similarity	NPD6857	Phase 3
0.5776	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.5768	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.5737	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD1659	Phase 1
0.5714	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.5673	Remote Similarity	NPD7853	Phase 2
0.5668	Remote Similarity	NPD7886	Phase 2
0.5668	Remote Similarity	NPD7885	Phase 2
0.5645	Remote Similarity	NPD7576	Discontinued
0.5638	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD8291	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD8375	Approved
0.561	Remote Similarity	NPD3006	Discontinued
0.5608	Remote Similarity	NPD6252	Clinical (unspecified phase)

Structure

NPC107458 OpenBabel07101718222D 38 39 0 0 1 0 0 0 0 0999 V2000 -16.0616 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4217 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8107 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8326 1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4799 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1634 1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4580 0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1853 1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1271 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1053 0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 2.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7744 -0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7526 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.1928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6736 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 C 0 0 1 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 -4.8907 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2828 0.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 4.8870 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 -4.2216 3.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 5 1 0 0 0 0 4 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 21 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 30 2 0 0 0 0 20 37 1 0 0 0 0 22 3 1 6 0 0 0 22 29 1 0 0 0 0 22 38 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 1 0 0 0 26 29 1 0 0 0 0 26 33 1 1 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 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	5482490
ChEMBL	CHEMBL490699
ZINC

Physicochemical Properties

Molecular Weight:	536.35
ALogP:	-3.9796
MLogP:	3.66
XLogP:	7.001
# 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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