NPASS Natural Product

Natural Product: NPC10897

Natural Product ID:	NPC10897
Common Name:	(2S,3S,4R)-10-De-O-Carbamoyl-12-O-Carbamoyl-Nbeta-Acetyl Streptothricin D
IUPAC Name:	[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
Synonyms:
Molecular Formula:	C33H60N12O11
Standard InCHIKey:	NCCCZGXVMRHANP-YFZUDYRPSA-N
Standard InCHI:	InChI=1S/C33H60N12O11/c1-16(46)41-19(7-4-10-39-23(49)12-18(36)6-3-9-38-22(48)11-17(35)5-2-8-34)13-24(50)42-27-29(52)28(51)21(15-55-32(37)54)56-31(27)45-33-43-25-20(47)14-40-30(53)26(25)44-33/h17-21,25-29,31,47,51-52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,48)(H,39,49)(H,40,53)(H,41,46)(H,42,50)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1
Canonical SMILES:	NCCC[C@@H](CC(=NCCC[C@@H](CC(=NCCC[C@@H](CC(=N[C@H]1[C@H](NC2=N[C@H]3[C@H](N2)C(=NC[C@H]3O)O)O[C@@H]([C@@H]([C@H]1O)O)COC(=N)O)O)N=C(O)C)O)N)O)N
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
NPO31206	Streptomyces sp. i08a 1776	Species	Streptomycetaceae	Bacteria				PMID[22939698]

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Biological Activity

Activity Type	# Activity
MIC	9

Activity Type	# Activity
Organism	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	>	256	ug/ml	16933872
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	256	ug/ml	16933872
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	256	ug/ml	16933872
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	256	ug/ml	16933872
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	11929285
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	256	ug/ml	11929285
NPT3495	Organism	Morganella morganii	Morganella morganii	MIC	>	256	ug/ml	16933872
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	64	ug/ml	16933872
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	>	256	ug/ml	16933872

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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 NPC10897 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	195
0.1-0.2	9727
0.2-0.3	16441
0.3-0.4	3585
0.4-0.5	715
0.5-0.6	192
0.6-0.7	22
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
0.9-0.95	0
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC477237
0.561	Remote Similarity	NPC221148
0.5625	Remote Similarity	NPC476523
0.563	Remote Similarity	NPC313821
0.563	Remote Similarity	NPC75839

Showing 1 to 5 of 91 entries

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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 NPC10897 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	93
0.1-0.2	1554
0.2-0.3	5340
0.3-0.4	1643
0.4-0.5	319
0.5-0.6	170
0.6-0.7	42
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
0.561	Remote Similarity	NPD1449	Approved
0.561	Remote Similarity	NPD1450	Approved
0.5615	Remote Similarity	NPD4830	Approved
0.5615	Remote Similarity	NPD4832	Approved
0.5615	Remote Similarity	NPD4831	Approved

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Structure

NPC10897 OpenBabel07101718242D 56 58 0 0 1 0 0 0 0 0999 V2000 -0.9135 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2826 -6.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9135 -4.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6691 -2.4752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8807 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5116 -1.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4788 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 -1.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -7.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -5.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -3.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -7.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 34 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 55 1 0 0 0 0 16 41 2 3 0 0 0 16 46 1 0 0 0 0 17 35 1 6 0 0 0 18 36 1 6 0 0 0 19 7 1 6 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 1 0 0 0 21 15 1 1 0 0 0 21 28 1 0 0 0 0 21 56 1 0 0 0 0 22 38 2 3 0 0 0 22 48 1 0 0 0 0 23 39 2 3 0 0 0 23 49 1 0 0 0 0 24 42 2 3 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 1 0 0 0 26 30 1 6 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 42 1 6 0 0 0 28 29 1 0 0 0 0 28 51 1 1 0 0 0 29 52 1 6 0 0 0 30 40 2 0 0 0 0 30 53 1 0 0 0 0 31 45 1 1 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 43 2 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70693301
ChEMBL	CHEMBL2088425
ZINC

Physicochemical Properties

Molecular Weight:	800.45
ALogP:	-7.2361
MLogP:	2.56
XLogP:	-2.34
# Rotatable Bonds:	37
Polar Surface Area:	400.66
# H-Bond Aceptor:	23
# H-Bond Donor:	15
# Rings:	3
# Heavy Atoms:	56

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