NPASS Natural Product

Natural Product: NPC122471

Natural Product ID:	NPC122471
Common Name:	Lysianadioic Acid
IUPAC Name:	(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
Synonyms:	2-(3-Carbamimidamidopropylidene)Butanedioic Acid
Molecular Formula:	C8H13N3O4
Standard InCHIKey:	FQUBLGQMXQHASY-DJWKRKHSSA-N
Standard InCHI:	InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2-
Canonical SMILES:	NC(=N)NCC/C=C(C(=O)O)/CC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO27576	Lysiana subfalcata	Species	Loranthaceae	Eukaryota				PMID[18222087]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6507	Individual Protein	Carboxypeptidase B	Homo sapiens	IC50	=	360	nM	4851320

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 NPC122471 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	40
0.1-0.2	1809
0.2-0.3	19521
0.3-0.4	8127
0.4-0.5	1305
0.5-0.6	71
0.6-0.7	14
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7013	Intermediate Similarity	NPC98329
0.7013	Intermediate Similarity	NPC7392
0.6842	Remote Similarity	NPC133758
0.6842	Remote Similarity	NPC4668
0.6522	Remote Similarity	NPC122212
0.6522	Remote Similarity	NPC137419
0.6413	Remote Similarity	NPC320057
0.6289	Remote Similarity	NPC471257
0.6286	Remote Similarity	NPC147238
0.625	Remote Similarity	NPC245768
0.6184	Remote Similarity	NPC471619
0.617	Remote Similarity	NPC304455
0.6026	Remote Similarity	NPC305973
0.6026	Remote Similarity	NPC322206
0.6022	Remote Similarity	NPC202056
0.6	Remote Similarity	NPC87137
0.5962	Remote Similarity	NPC471259
0.5952	Remote Similarity	NPC133700
0.5926	Remote Similarity	NPC112312
0.5893	Remote Similarity	NPC471261
0.589	Remote Similarity	NPC202525
0.58	Remote Similarity	NPC3604
0.5789	Remote Similarity	NPC314293
0.575	Remote Similarity	NPC273614
0.5732	Remote Similarity	NPC193559
0.5676	Remote Similarity	NPC153280
0.5673	Remote Similarity	NPC471258
0.5652	Remote Similarity	NPC169098

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC122471 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	51
0.1-0.2	594
0.2-0.3	5957
0.3-0.4	2272
0.4-0.5	264
0.5-0.6	22
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7013	Intermediate Similarity	NPD9137	Approved
0.5632	Remote Similarity	NPD366	Approved

Structure

External Identifiers

PubChem CID	25110755
ChEMBL	CHEMBL253846
ZINC

Physicochemical Properties

Molecular Weight:	215.09
ALogP:	-0.9185
MLogP:	1.57
XLogP:	-0.656
# Rotatable Bonds:	10
Polar Surface Area:	136.5
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	15

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