NPASS Natural Product

Natural Product: NPC275393

Natural Product ID:	NPC275393
Common Name:	Apramide G
IUPAC Name:	(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide
Synonyms:	Apramide G
Molecular Formula:	C44H73N7O6S
Standard InCHIKey:	HAXFUPMEEWESKW-DGELVMTCSA-N
Standard InCHI:	InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35+,36+,37+/m1/s1
Canonical SMILES:	C#CCCCC[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1c1nccs1)C(C)C)C)C(C)C)C)C(C)C)C)C(C)C)C)C)C)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
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria				PMID[10978206]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT114	Cell Line	LoVo	Homo sapiens	IC50	=	0.011	ug/ml	10.1007/s00044-011-9832-9
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.033	ug/ml	10.1007/s00044-011-9832-9

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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 NPC275393 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	209
0.1-0.2	19228
0.2-0.3	8586
0.3-0.4	2480
0.4-0.5	330
0.5-0.6	40
0.6-0.7	13
0.7-0.8	3
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	Natural Product ID
0.5632	Remote Similarity	NPC164006
0.5635	Remote Similarity	NPC96016
0.5685	Remote Similarity	NPC214375
0.5687	Remote Similarity	NPC469801
0.5882	Remote Similarity	NPC475920

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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 NPC275393 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1676
0.2-0.3	4296
0.3-0.4	2672
0.4-0.5	359
0.5-0.6	25
0.6-0.7	1
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
0.5659	Remote Similarity	NPD6632	Clinical (unspecified phase)
0.5705	Remote Similarity	NPD2225	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD222	Approved
0.5862	Remote Similarity	NPD221	Approved
0.6441	Remote Similarity	NPD8339	Clinical (unspecified phase)

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Structure

NPC275393 OpenBabel07101719512D 58 59 0 0 1 0 0 0 0 0999 V2000 -8.3391 7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 5.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 5.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 5.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 3.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 4.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 2.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4255 7.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5120 7.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 6.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 5.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 4.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -0.9523 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 -2.3352 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 4.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 4.2028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0758 1.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4397 1.5814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9262 3.7514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7099 3.5258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8325 1.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 2.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 1.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 3.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 3.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 2.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9029 2.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 1.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 1.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 17 3 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 51 1 0 0 0 0 26 58 1 0 0 0 0 31 10 1 6 0 0 0 31 39 1 0 0 0 0 32 11 1 6 0 0 0 32 40 1 0 0 0 0 32 46 1 0 0 0 0 33 38 1 1 0 0 0 33 51 1 0 0 0 0 34 27 1 6 0 0 0 34 41 1 0 0 0 0 34 47 1 0 0 0 0 35 28 1 1 0 0 0 35 42 1 0 0 0 0 35 48 1 0 0 0 0 36 29 1 1 0 0 0 36 43 1 0 0 0 0 36 49 1 0 0 0 0 37 30 1 1 0 0 0 37 44 1 0 0 0 0 37 50 1 0 0 0 0 38 45 2 0 0 0 0 38 58 1 0 0 0 0 39 46 1 0 0 0 0 39 52 2 0 0 0 0 40 47 1 0 0 0 0 40 53 2 0 0 0 0 41 48 1 0 0 0 0 41 54 2 0 0 0 0 42 49 1 0 0 0 0 42 55 2 0 0 0 0 43 50 1 0 0 0 0 43 56 2 0 0 0 0 44 51 1 0 0 0 0 44 57 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10843163
ChEMBL	CHEMBL501066
ZINC

Physicochemical Properties

Molecular Weight:	827.53
ALogP:	-0.9624
MLogP:	4.76
XLogP:	5.058
# Rotatable Bonds:	41
Polar Surface Area:	162.99
# H-Bond Aceptor:	13
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	58

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