NPASS Natural Product

Natural Product: NPC470990

Natural Product ID:	NPC470990
Common Name:	Marphenol C
IUPAC Name:	4-hydroxy-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid
Synonyms:	Marphenol C
Molecular Formula:	C13H18O7
Standard InCHIKey:	YRZVVDHUZVXLCS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H18O7/c1-20-10-4-7(2-3-9(10)16)12(17)11(13(18)19)8(5-14)6-15/h2-4,8,11-12,14-17H,5-6H2,1H3,(H,18,19)
Canonical SMILES:	OCC(C(C(c1ccc(c(c1)OC)O)O)C(=O)O)CO
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
NPO2766	Schisandra wilsoniana	Species	Schisandraceae	Eukaryota	Fruits			PMID[23327759]

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Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	84.5	ug/ml	24224794
NPT2	Others	Unspecified		Ratio CC50/EC50	=	26.91		16309311
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3.14	ug/ml	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 NPC470990 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	204
0.1-0.2	824
0.2-0.3	2028
0.3-0.4	4413
0.4-0.5	8220
0.5-0.6	3216
0.6-0.7	5358
0.7-0.8	6024
0.8-0.85	493
0.85-0.9	94
0.9-0.95	15
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC79998
0.8333	Intermediate Similarity	NPC322332
0.8333	Intermediate Similarity	NPC199926
0.8333	Intermediate Similarity	NPC476642
0.8333	Intermediate Similarity	NPC113865

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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 NPC470990 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	214
0.1-0.2	746
0.2-0.3	1652
0.3-0.4	2444
0.4-0.5	2035
0.5-0.6	1169
0.6-0.7	722
0.7-0.8	175
0.8-0.85	4
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
0.6948	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD919	Approved
0.6957	Remote Similarity	NPD2629	Approved
0.6959	Remote Similarity	NPD3144	Approved
0.6959	Remote Similarity	NPD411	Approved

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Structure

External Identifiers

PubChem CID	71577010
ChEMBL	CHEMBL2334857
ZINC

Physicochemical Properties

Molecular Weight:	286.11
ALogP:	-2.6108
MLogP:	2.12
XLogP:	-1.37
# Rotatable Bonds:	13
Polar Surface Area:	127.45
# H-Bond Aceptor:	5
# H-Bond Donor:	5
# Rings:	1
# Heavy Atoms:	20

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