NPASS Natural Product

Natural Product: NPC74371

Natural Product ID:	NPC74371
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H16O8
Standard InCHIKey:	AEHDWPXNIOFWQB-XIZHOQIMSA-N
Standard InCHI:	InChI=1S/C20H16O8/c21-9-7-12(22)19-18(28-19,15(9)23)16(24)14-17(25-14)20(19)26-10-5-1-3-8-4-2-6-11(27-20)13(8)10/h1-6,9,14-17,21,23-24H,7H2/t9-,14-,15+,16+,17-,18+,19+/m1/s1
Canonical SMILES:	O[C@@H]1CC(=O)[C@@]23[C@@]([C@H]1O)(O2)[C@@H](O)[C@@H]1[C@H](C23Oc3cccc4c3c(O2)ccc4)O1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33512	berkleasmium sp.	Species	NA	Eukaryota				PMID[25237727]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	6
MIC	6

Activity Type	# Activity
Cell Line	2
Organism	7
Others	3

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT141	Organism	Agrobacterium tumefaciens	Agrobacterium tumefaciens	MIC	=	75	ug/ml	24345446
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	75	ug/ml	17938185
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	5800	nM	16413779
NPT2	Others	Unspecified		IC50	=	1700	nM	18053715
NPT2	Others	Unspecified		IC50	=	3300	nM	Open TG-GATES in vivo data: Biochemistry
NPT2921	Organism	Pseudomonas	Pseudomonas	MIC	=	75	ug/ml	22939698
NPT331	Organism	Ralstonia solanacearum	Ralstonia solanacearum	MIC	=	75	ug/ml	6481359
NPT4150	Organism	Xanthomonas vesicatoria	Xanthomonas vesicatoria	MIC	=	75	ug/ml	25237727
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	75	ug/ml	22194678
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3200	nM	16413779

Showing 1 to 10 of 11 entries

Previous1 2Next

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 NPC74371 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	340
0.1-0.2	1241
0.2-0.3	2544
0.3-0.4	5814
0.4-0.5	6616
0.5-0.6	4080
0.6-0.7	4869
0.7-0.8	5002
0.8-0.85	365
0.85-0.9	11
0.9-0.95	4
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8095	Intermediate Similarity	NPC320283
0.8101	Intermediate Similarity	NPC65489
0.8103	Intermediate Similarity	NPC4390
0.8107	Intermediate Similarity	NPC139320
0.8107	Intermediate Similarity	NPC116458

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74371 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	338
0.1-0.2	879
0.2-0.3	1782
0.3-0.4	2718
0.4-0.5	1919
0.5-0.6	990
0.6-0.7	414
0.7-0.8	114
0.8-0.85	5
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6609	Remote Similarity	NPD2677	Approved
0.661	Remote Similarity	NPD920	Approved
0.6613	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD7930	Approved
0.6625	Remote Similarity	NPD17	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC74371 OpenBabel07101718202D 28 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 21 1 6 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 22 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 6 0 0 0 15 18 1 1 0 0 0 15 23 1 0 0 0 0 16 18 1 6 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 6 0 0 0 18 19 1 1 0 0 0 18 28 1 0 0 0 0 19 12 1 1 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3342627
ZINC

Physicochemical Properties

Molecular Weight:	384.08
ALogP:	-3.0281
MLogP:	2.78
XLogP:	-0.115
# Rotatable Bonds:	3
Polar Surface Area:	121.28
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	28

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs