NPASS Natural Product

Natural Product: NPC196612

Natural Product ID:	NPC196612
Common Name:	Mucic Acid
IUPAC Name:	(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
Synonyms:
Molecular Formula:	C6H10O8
Standard InCHIKey:	DSLZVSRJTYRBFB-DUHBMQHGSA-N
Standard InCHI:	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
Canonical SMILES:	O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)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	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[23052862]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota		TM-MC*
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota		TCMID*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota		TM-MC*
NPO29669	Phyllanthi fructus	NA	NA	NA		TCMSP*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
AC50	2
Others	2
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		AC50		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3010.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		631	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		239.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		10000	nM	PubChem BioAssay data set
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	98.98	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	109.01	%	23571415

Showing 1 to 7 of 7 entries

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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 NPC196612 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	797
0.1-0.2	5797
0.2-0.3	12930
0.3-0.4	7516
0.4-0.5	3266
0.5-0.6	502
0.6-0.7	49
0.7-0.8	20
0.8-0.85	5
0.85-0.9	6
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC76217
0.56	Remote Similarity	NPC307739
0.56	Remote Similarity	NPC317212
0.561	Remote Similarity	NPC51267
0.5614	Remote Similarity	NPC76051

Showing 1 to 5 of 174 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 NPC196612 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1623
0.1-0.2	4720
0.2-0.3	1820
0.3-0.4	614
0.4-0.5	250
0.5-0.6	80
0.6-0.7	19
0.7-0.8	17
0.8-0.85	1
0.85-0.9	6
0.9-0.95	1
0.95-1	10

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8202	Approved
0.56	Remote Similarity	NPD8205	Approved
0.5616	Remote Similarity	NPD9446	Approved
0.569	Remote Similarity	NPD8997	Approved
0.569	Remote Similarity	NPD8998	Phase 2

Showing 1 to 5 of 73 entries

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Structure

External Identifiers

PubChem CID	3037582
ChEMBL	CHEMBL1232958
ZINC

Physicochemical Properties

Molecular Weight:	210.04
ALogP:	-2.7358
MLogP:	1.24
XLogP:	-3.582
# Rotatable Bonds:	11
Polar Surface Area:	155.52
# H-Bond Aceptor:	8
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	14

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