NPASS Natural Product

Natural Product: NPC472840

Natural Product ID:	NPC472840
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H12O4
Standard InCHIKey:	SJXTWSGYQVUEST-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H12O4/c1-22-15-9-12-10-16(20)23-14-8-7-13(11-5-3-2-4-6-11)18(17(12)14)19(15)21/h2-10H,1H3
Canonical SMILES:	COC1=Cc2cc(=O)oc3c2c(C1=O)c(cc3)c1ccccc1
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
NPO32893	haemodorum spicatum	Species	Haemodoraceae	Eukaryota		Australia		PMID[26090896]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	1	mm	19931461

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC472840 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	296
0.1-0.2	1345
0.2-0.3	2498
0.3-0.4	5565
0.4-0.5	7373
0.5-0.6	2759
0.6-0.7	5488
0.7-0.8	5382
0.8-0.85	179
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7974	Intermediate Similarity	NPC286038
0.7975	Intermediate Similarity	NPC227683
0.7975	Intermediate Similarity	NPC146211
0.7975	Intermediate Similarity	NPC469521
0.7975	Intermediate Similarity	NPC257277

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 NPC472840 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	983
0.2-0.3	1350
0.3-0.4	2377
0.4-0.5	2132
0.5-0.6	1230
0.6-0.7	572
0.7-0.8	185
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6966	Remote Similarity	NPD8150	Discontinued
0.697	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6873	Phase 2
0.6973	Remote Similarity	NPD4482	Phase 3
0.6981	Remote Similarity	NPD8166	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC472840 OpenBabel07101718332D 23 26 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.5243 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 1.7321 -1.0000 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 0.8660 -2.5000 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 2.2395 -2.2930 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 1.6026 -2.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3589053
ZINC

Physicochemical Properties

Molecular Weight:	304.07
ALogP:	-0.2202
MLogP:	3.11
XLogP:	5.056
# Rotatable Bonds:	3
Polar Surface Area:	52.6
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	23

Download Data

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