NPASS Natural Product

Natural Product: NPC80928

Natural Product ID:	NPC80928
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H17NO3
Standard InCHIKey:	QXVPLNAYAMNALQ-RJKTVVPHSA-N
Standard InCHI:	InChI=1S/C19H17NO3/c1-22-16-4-3-13-11-19(21)18-6-5-17(23-2)9-14(18)7-8-20-12-15(13)10-16/h3-10,12H,11H2,1-2H3/b8-7-,20-12+
Canonical SMILES:	COc1ccc2c(c1)/C=N/C=Cc1c(C(=O)C2)ccc(c1)OC
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
NPO33321	aristolochia constricta	Species	Aristolochiaceae	Eukaryota				PMID[9392875]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Tissue	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	58000	nM	20884208
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	68000	nM	25798528
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	66000	nM	PubChem BioAssay data set

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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 NPC80928 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	171
0.1-0.2	1226
0.2-0.3	2974
0.3-0.4	8590
0.4-0.5	3610
0.5-0.6	7480
0.6-0.7	6570
0.7-0.8	259
0.8-0.85	6
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7044	Intermediate Similarity	NPC472840
0.7044	Intermediate Similarity	NPC277369
0.7044	Intermediate Similarity	NPC310340
0.7044	Intermediate Similarity	NPC84266
0.7047	Intermediate Similarity	NPC90128

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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 NPC80928 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	836
0.2-0.3	792
0.3-0.4	1766
0.4-0.5	2787
0.5-0.6	2092
0.6-0.7	692
0.7-0.8	46
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6522	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD3300	Phase 2
0.6525	Remote Similarity	NPD3134	Approved
0.6527	Remote Similarity	NPD2883	Discontinued

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Structure

NPC80928 OpenBabel07101718232D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.4735 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 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 -1.9021 -2.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 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	CHEMBL465373
ZINC

Physicochemical Properties

Molecular Weight:	307.12
ALogP:	-0.9751
MLogP:	3.11
XLogP:	3.03
# Rotatable Bonds:	4
Polar Surface Area:	47.89
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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