NPASS Natural Product

Natural Product: NPC103452

Natural Product ID:	NPC103452
Common Name:	(2S,3S,4S,6R)-3,4,6-Trihydroxy-6-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexan-2-Yl Tetradecanoate
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] tetradecanoate
Synonyms:
Molecular Formula:	C27H44N2O7
Standard InCHIKey:	MLIFHBNWPHMZJF-ZIFWVBPMSA-N
Standard InCHI:	InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-26(32)36-20(2)27(33)24(31)16-23(30)22-18-34-25(29-22)15-21-17-28-19-35-21/h17-20,23-24,27,30-31,33H,3-16H2,1-2H3/t20-,23+,24-,27+/m0/s1
Canonical SMILES:	CCCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)O)O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32703	pachastrissa sp.	Species	Calthropellidae	Eukaryota				PMID[10346943]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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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	18426954

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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 NPC103452 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	218
0.1-0.2	1956
0.2-0.3	10967
0.3-0.4	14504
0.4-0.5	2863
0.5-0.6	341
0.6-0.7	28
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC50274
0.5619	Remote Similarity	NPC472287
0.5619	Remote Similarity	NPC472286
0.5619	Remote Similarity	NPC475455
0.5628	Remote Similarity	NPC180668

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC103452 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	737
0.2-0.3	2335
0.3-0.4	3906
0.4-0.5	1847
0.5-0.6	184
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.5671	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.5708	Remote Similarity	NPD7180	Phase 3
0.572	Remote Similarity	NPD5640	Discontinued

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Structure

NPC103452 OpenBabel07101719252D 36 37 0 0 1 0 0 0 0 0999 V2000 -14.9396 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6306 -6.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6524 -6.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9833 -5.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0052 -5.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3360 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3579 -5.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6887 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 -4.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 -3.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 -4.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 -3.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -3.6499 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 -2.3794 1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0267 0.4817 0.0000 C 0 0 1 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 -4.7469 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -0.2614 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 -2.6884 1.9680 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 -3.7688 -3.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -0.0535 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 -5.0559 -1.9557 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 26 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 28 2 0 0 0 0 19 35 1 0 0 0 0 20 2 1 6 0 0 0 20 27 1 0 0 0 0 20 36 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 1 0 0 0 24 27 1 0 0 0 0 24 31 1 1 0 0 0 25 29 2 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 26 36 1 0 0 0 0 27 33 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	5482493
ChEMBL	CHEMBL492824
ZINC

Physicochemical Properties

Molecular Weight:	508.31
ALogP:	-5.0448
MLogP:	3.44
XLogP:	5.924
# Rotatable Bonds:	26
Polar Surface Area:	139.05
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	36

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