NPASS Natural Product

Natural Product: NPC280066

Natural Product ID:	NPC280066
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C31H53N9O6
Standard InCHIKey:	AHVYNRPQGLJIJS-MHVKPSTLSA-N
Standard InCHI:	InChI=1S/C31H53N9O6/c1-7-19(4)25-31(46)40-24(13-10-16-34-40)30(45)39-23(12-9-15-33-39)29(44)37(6)20(5)28(43)38-22(11-8-14-32-38)27(42)35-21(17-18(2)3)26(41)36-25/h18-25,32-34H,7-17H2,1-6H3,(H,35,42)(H,36,41)/t19-,20-,21-,22+,23+,24-,25+/m0/s1
Canonical SMILES:	CC[C@@H]([C@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H]2CCCNN2C(=O)[C@@H](N(C(=O)[C@@H]2N(C(=O)[C@H]3N(C1=O)NCCC3)NCCC2)C)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
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria				PMID[24224794]
NPO13391.25	Streptomyces hygroscopicus ecum 14046	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	1
Others	11

Activity Type	# Activity
Cell Line	1
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MBC90	=	10.5	ug/ml	24224794
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MBC90	=	44.2	ug/ml	24224794
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	Ratio	=	10		24224794
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	Ratio	=	2		24224794
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	10	%	24224794
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	0	%	24224794
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	2	%	24224794
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	77	%	24224794
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	Inhibition	=	0	%	24224794
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	7.7	ug/ml	24224794

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 NPC280066 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	87
0.1-0.2	12450
0.2-0.3	15127
0.3-0.4	2393
0.4-0.5	647
0.5-0.6	146
0.6-0.7	36
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9885	High Similarity	NPC301010
0.7234	Intermediate Similarity	NPC53858
0.7234	Intermediate Similarity	NPC84128
0.6907	Remote Similarity	NPC472351
0.6885	Remote Similarity	NPC313657
0.6636	Remote Similarity	NPC475188
0.6598	Remote Similarity	NPC23984
0.6559	Remote Similarity	NPC256312
0.6559	Remote Similarity	NPC161774
0.6559	Remote Similarity	NPC266888
0.6559	Remote Similarity	NPC209156
0.6495	Remote Similarity	NPC476117
0.6495	Remote Similarity	NPC476137
0.6495	Remote Similarity	NPC476243
0.6495	Remote Similarity	NPC476156
0.6489	Remote Similarity	NPC327272
0.6429	Remote Similarity	NPC476302
0.6429	Remote Similarity	NPC241394
0.6392	Remote Similarity	NPC31756
0.6344	Remote Similarity	NPC214532
0.6344	Remote Similarity	NPC76297
0.6344	Remote Similarity	NPC196007
0.6339	Remote Similarity	NPC128303
0.63	Remote Similarity	NPC235078
0.6226	Remote Similarity	NPC173763
0.6226	Remote Similarity	NPC62263
0.6226	Remote Similarity	NPC471098
0.6224	Remote Similarity	NPC312315
0.62	Remote Similarity	NPC284456
0.62	Remote Similarity	NPC184473
0.62	Remote Similarity	NPC6902
0.6154	Remote Similarity	NPC473495
0.6132	Remote Similarity	NPC474576
0.6117	Remote Similarity	NPC477539
0.61	Remote Similarity	NPC470783
0.6095	Remote Similarity	NPC275715
0.6038	Remote Similarity	NPC474593
0.6038	Remote Similarity	NPC475801
0.6022	Remote Similarity	NPC250953
0.596	Remote Similarity	NPC191774
0.5957	Remote Similarity	NPC322274
0.5935	Remote Similarity	NPC477237
0.5922	Remote Similarity	NPC124359
0.5893	Remote Similarity	NPC220234
0.5856	Remote Similarity	NPC47076
0.5856	Remote Similarity	NPC134504
0.5856	Remote Similarity	NPC473597
0.584	Remote Similarity	NPC477238
0.5833	Remote Similarity	NPC477538
0.5806	Remote Similarity	NPC469899
0.5806	Remote Similarity	NPC84182
0.5806	Remote Similarity	NPC128005
0.5794	Remote Similarity	NPC155230
0.5778	Remote Similarity	NPC327170
0.5778	Remote Similarity	NPC329564
0.5766	Remote Similarity	NPC117829
0.5739	Remote Similarity	NPC5864
0.5739	Remote Similarity	NPC124554
0.5739	Remote Similarity	NPC301148
0.5714	Remote Similarity	NPC320221
0.5714	Remote Similarity	NPC314510
0.5701	Remote Similarity	NPC168017
0.5699	Remote Similarity	NPC262615
0.5667	Remote Similarity	NPC327748
0.5667	Remote Similarity	NPC317143
0.5667	Remote Similarity	NPC316826
0.5667	Remote Similarity	NPC321468
0.5641	Remote Similarity	NPC323720
0.5641	Remote Similarity	NPC124549
0.5638	Remote Similarity	NPC287693
0.5625	Remote Similarity	NPC472579
0.5614	Remote Similarity	NPC475440
0.5603	Remote Similarity	NPC475149
0.5603	Remote Similarity	NPC471097

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC280066 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	74
0.1-0.2	1057
0.2-0.3	5468
0.3-0.4	2054
0.4-0.5	424
0.5-0.6	66
0.6-0.7	18
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
0.6939	Remote Similarity	NPD7759	Phase 2
0.6939	Remote Similarity	NPD7760	Phase 2
0.6875	Remote Similarity	NPD2683	Discontinued
0.6869	Remote Similarity	NPD3176	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD4825	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7763	Phase 2
0.6771	Remote Similarity	NPD7762	Phase 2
0.6699	Remote Similarity	NPD6699	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD8038	Phase 2
0.6355	Remote Similarity	NPD7841	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD3177	Phase 3
0.6286	Remote Similarity	NPD4261	Phase 1
0.62	Remote Similarity	NPD1125	Discovery
0.6132	Remote Similarity	NPD2682	Approved
0.6129	Remote Similarity	NPD620	Approved
0.6117	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD6122	Discontinued
0.6022	Remote Similarity	NPD322	Phase 1
0.5982	Remote Similarity	NPD6120	Clinical (unspecified phase)
0.5981	Remote Similarity	NPD5792	Clinical (unspecified phase)
0.596	Remote Similarity	NPD4278	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD3715	Approved
0.5946	Remote Similarity	NPD3714	Approved
0.5946	Remote Similarity	NPD3713	Approved
0.5922	Remote Similarity	NPD3733	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD6937	Approved
0.5701	Remote Similarity	NPD867	Phase 3
0.5701	Remote Similarity	NPD868	Phase 3
0.5699	Remote Similarity	NPD6438	Approved
0.5699	Remote Similarity	NPD6437	Approved
0.567	Remote Similarity	NPD5386	Phase 2
0.566	Remote Similarity	NPD5791	Phase 2

Structure

CID280066 OpenBabel06191716082D 46 49 0 0 1 0 0 0 0 0999 V2000 -1.2856 3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -3.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -4.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -4.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -4.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 3.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 2.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6865 -2.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8204 2.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6713 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8508 -3.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9848 1.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8356 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 1.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 2.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -2.7057 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 2.8356 3.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 -2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -4.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 6 37 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 19 4 1 6 0 0 0 20 5 1 6 0 0 0 20 28 1 0 0 0 0 20 37 1 0 0 0 0 21 17 1 6 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 11 1 1 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 12 1 1 0 0 0 23 29 1 0 0 0 0 23 39 1 0 0 0 0 24 13 1 6 0 0 0 24 30 1 0 0 0 0 24 40 1 0 0 0 0 25 19 1 1 0 0 0 25 31 1 0 0 0 0 25 36 1 0 0 0 0 26 36 2 3 0 0 0 26 41 1 0 0 0 0 27 35 2 3 0 0 0 27 42 1 0 0 0 0 28 38 1 0 0 0 0 28 43 2 0 0 0 0 29 37 1 0 0 0 0 29 44 2 0 0 0 0 30 39 1 0 0 0 0 30 45 2 0 0 0 0 31 40 1 0 0 0 0 31 46 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76335330
ChEMBL	CHEMBL3088123
ZINC

Physicochemical Properties

Molecular Weight:	647.41
ALogP:	-5.7206
MLogP:	3.22
XLogP:	3.182
# Rotatable Bonds:	12
Polar Surface Area:	182.51
# H-Bond Aceptor:	15
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	46

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Structure MOL file
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Biological Activities
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