NPASS Natural Product

Natural Product: NPC472916

Natural Product ID:	NPC472916
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H16O7
Standard InCHIKey:	TXCALKWMXKVGOY-BJMVGYQFSA-N
Standard InCHI:	InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+
Canonical SMILES:	COc1cc(O)c2c(c1OC)OC/C(=Cc1ccc(c(c1)O)O)/C2=O
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
NPO33045	bellevalia eigii	Species	Hyacinthaceae	Eukaryota	Bulbs	Irbid, Jordan		PMID[26147490]

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Biological Activity

Activity Type	# Activity
IC50	2
MIC	5

Activity Type	# Activity
Cell Line	2
Organism	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	20000	nM	19879765
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	93	ug/ml	16643028
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	93	ug/ml	DrugMatrix in vitro pharmacology data
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	93	ug/ml	19216517
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	93	ug/ml	19902967
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	4600	nM	19879150
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	47	ug/ml	14510595

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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 NPC472916 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	303
0.1-0.2	1222
0.2-0.3	2599
0.3-0.4	6507
0.4-0.5	6518
0.5-0.6	2363
0.6-0.7	3286
0.7-0.8	4187
0.8-0.85	1820
0.85-0.9	1230
0.9-0.95	682
0.95-1	172

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Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC303255
0.9477	High Similarity	NPC288669
0.9477	High Similarity	NPC204854
0.9477	High Similarity	NPC143828
0.9477	High Similarity	NPC18772

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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 NPC472916 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	317
0.1-0.2	888
0.2-0.3	1626
0.3-0.4	2597
0.4-0.5	1903
0.5-0.6	1076
0.6-0.7	542
0.7-0.8	154
0.8-0.85	30
0.85-0.9	19
0.9-0.95	7
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7041	Intermediate Similarity	NPD7874	Approved
0.7041	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2797	Approved
0.7051	Intermediate Similarity	NPD1470	Approved
0.7059	Intermediate Similarity	NPD7458	Discontinued

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Structure

NPC472916 OpenBabel07101719242D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.3301 -0.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 2.5981 -1.5000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -2.5981 -0.5000 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 0.0000 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594094
ZINC

Physicochemical Properties

Molecular Weight:	344.09
ALogP:	-1.6186
MLogP:	2.67
XLogP:	0.864
# Rotatable Bonds:	8
Polar Surface Area:	105.45
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	25

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