NPASS Natural Product

Natural Product: NPC236709

Natural Product ID:	NPC236709
Common Name:	Succinic Acid
IUPAC Name:	butanedioic acid
Synonyms:	E363; Succinic Acid
Molecular Formula:	C4H6O4
Standard InCHIKey:	KDYFGRWQOYBRFD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Canonical SMILES:	OC(=O)CCC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO10093	Castanopsis hystrix	Species	Fagaceae	Eukaryota	UNPD*
NPO10116	Sphaeranthus indicus	Species	Asteraceae	Eukaryota	UNPD*
NPO10135	Tripteris microcarpa	Species	Asteraceae	Eukaryota	UNPD*
NPO10188	Verbascum spinosum	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO10271	Psammosilene tunicoides	Species	Caryophyllaceae	Eukaryota	TM-MC*
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota	UNPD*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	UNPD*
NPO10577	Loranthus glaber	Species	Loranthaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
AC50	1
IC50	8
Kd	3
MIC	4
Others	4
Potency	11

Activity Type	# Activity
Cell Line	1
Individual Protein	8
Organism	6
Others	15
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LC50	=	40	ppm	7595594
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	320	ug/ml	385880
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	1.3	nM	10464017
NPT2	Others	Unspecified		Kd	=	1450000	nM	17230192
NPT2	Others	Unspecified		IC50	>	10000000	nM	18942826
NPT2	Others	Unspecified		IC50	=	320000	nM	18942826
NPT2	Others	Unspecified		IC50	=	710000	nM	18942826
NPT2	Others	Unspecified		IC50	=	85300	nM	19364117
NPT2	Others	Unspecified		Potency		33498.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76958.8	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 NPC236709 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	2427
0.1-0.2	17725
0.2-0.3	8740
0.3-0.4	1442
0.4-0.5	368
0.5-0.6	130
0.6-0.7	40
0.7-0.8	16
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC166804
0.5641	Remote Similarity	NPC38930
0.5641	Remote Similarity	NPC73245
0.5641	Remote Similarity	NPC18188
0.5667	Remote Similarity	NPC203105

Showing 1 to 5 of 83 entries

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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 NPC236709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3374
0.1-0.2	4407
0.2-0.3	868
0.3-0.4	292
0.4-0.5	128
0.5-0.6	65
0.6-0.7	13
0.7-0.8	6
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.561	Remote Similarity	NPD8609	Approved
0.561	Remote Similarity	NPD9116	Phase 1
0.5641	Remote Similarity	NPD8623	Phase 1
0.5778	Remote Similarity	NPD9129	Approved
0.5778	Remote Similarity	NPD71	Approved

Showing 1 to 5 of 49 entries

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Structure

External Identifiers

PubChem CID	1110;21952380
ChEMBL	CHEMBL576
ZINC

Physicochemical Properties

Molecular Weight:	118.03
ALogP:	-0.41
MLogP:	1.46
XLogP:	-0.71
# Rotatable Bonds:	5
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	8

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