NPASS Natural Product

Natural Product: NPC328740

Natural Product ID:	NPC328740
Common Name:	5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One
IUPAC Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonyms:
Molecular Formula:	C21H20O10
Standard InCHIKey:	MYXNWGACZJSMBT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2
Canonical SMILES:	OCC1OC(C(C(C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)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	Collection Location	Collection Time	Reference
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota				TCM_Taiwan*
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	7
Others	1
Potency	36

Activity Type	# Activity
Individual Protein	31
Organism	2
Others	10
Protein-Protein Interaction	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT156	Individual Protein	Sphingomyelin phosphodiesterase	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	18570	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		112201.8	nM	PubChem BioAssay data set

Showing 1 to 10 of 45 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 NPC328740 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	313
0.1-0.2	1062
0.2-0.3	2262
0.3-0.4	5416
0.4-0.5	7452
0.5-0.6	3013
0.6-0.7	3578
0.7-0.8	4078
0.8-0.85	1424
0.85-0.9	1630
0.9-0.95	602
0.95-1	59

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Similarity Score	Similarity Level	Natural Product ID
0.9281	High Similarity	NPC118256
0.9281	High Similarity	NPC119209
0.9281	High Similarity	NPC192686
0.9286	High Similarity	NPC259834
0.931	High Similarity	NPC194432

Showing 1 to 5 of 200 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 NPC328740 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	804
0.2-0.3	1554
0.3-0.4	2494
0.4-0.5	2063
0.5-0.6	1178
0.6-0.7	507
0.7-0.8	194
0.8-0.85	20
0.85-0.9	26
0.9-0.95	11
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7168	Intermediate Similarity	NPD7229	Phase 3
0.717	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5588	Approved
0.717	Intermediate Similarity	NPD5960	Phase 3
0.7188	Intermediate Similarity	NPD7875	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID328740 OpenBabel06191716202D 31 34 0 0 1 0 0 0 0 0999 V2000 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 2 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	4475102
ChEMBL	CHEMBL1601394
ZINC

Physicochemical Properties

Molecular Weight:	432.11
ALogP:	-4.1202
MLogP:	2.67
XLogP:	-0.508
# Rotatable Bonds:	10
Polar Surface Area:	177.14
# H-Bond Aceptor:	6
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	31

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