NPASS Natural Product

Natural Product: NPC478021

Natural Product ID:	NPC478021
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H26O11
Standard InCHIKey:	QKPNNIXAMOQQDF-OESHWEEYSA-N
Standard InCHI:	InChI=1S/C26H26O11/c1-9-18(28)22(32)23(35-3)25(36-9)37-14-8-26(2,34)24(33)12-7-11-17(21(31)16(12)14)20(30)15-10(19(11)29)5-4-6-13(15)27/h4-7,9,14,18,22-23,25,27-28,31-32,34H,8H2,1-3H3/t9-,14-,18-,22+,23+,25-,26-/m0/s1
Canonical SMILES:	CO[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)O[C@H]1C[C@](C)(O)C(=O)c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2
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
NPO33681	Streptomyces sp. CMB-M0150	Species	Streptomycetaceae	Bacteria		Sunshine Coast, Queensland, Australia	2007	PMID[25789410]

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Biological Activity

Activity Type	# Activity
IC50	12
MIC	8

Activity Type	# Activity
Cell Line	3
Organism	16
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	MIC	=	10000	nM	25789410
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	IC50	=	700	nM	25789410
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	30000	nM	25789410
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	>	30000	nM	25789410
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	30000	nM	25789410
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC50	>	30000	nM	25789410
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	30000	nM	25789410
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	>	30000	nM	25789410
NPT2	Others	Unspecified		IC50	>	30000	nM	25789410
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	30000	nM	25789410

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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 NPC478021 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	332
0.1-0.2	1148
0.2-0.3	2219
0.3-0.4	4689
0.4-0.5	6882
0.5-0.6	4967
0.6-0.7	4477
0.7-0.8	5119
0.8-0.85	913
0.85-0.9	110
0.9-0.95	29
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8363	Intermediate Similarity	NPC297404
0.8363	Intermediate Similarity	NPC472049
0.8363	Intermediate Similarity	NPC11608
0.8364	Intermediate Similarity	NPC205918
0.8372	Intermediate Similarity	NPC471295

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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 NPC478021 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	331
0.1-0.2	869
0.2-0.3	1613
0.3-0.4	2745
0.4-0.5	2050
0.5-0.6	1067
0.6-0.7	337
0.7-0.8	105
0.8-0.85	26
0.85-0.9	17
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6754	Remote Similarity	NPD5030	Phase 2
0.6758	Remote Similarity	NPD5760	Phase 2
0.6758	Remote Similarity	NPD5761	Phase 2
0.676	Remote Similarity	NPD1653	Approved
0.6761	Remote Similarity	NPD5619	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577667
ZINC

Physicochemical Properties

Molecular Weight:	514.15
ALogP:	-3.1112
MLogP:	3.11
XLogP:	-0.739
# Rotatable Bonds:	11
Polar Surface Area:	180.05
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	37

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