NPASS Natural Product

Natural Product: NPC127624

Natural Product ID:	NPC127624
Common Name:	Malvidin
IUPAC Name:	2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Synonyms:	Malvidin
Molecular Formula:	C17H14O7
Standard InCHIKey:	KZMACGJDUUWFCH-UHFFFAOYSA-O
Standard InCHI:	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
Canonical SMILES:	COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)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
NPO11196	Impatiens balsamina	Species	Balsaminaceae	Eukaryota	HerDing*
NPO11196	Impatiens balsamina	Species	Balsaminaceae	Eukaryota	TCMID*
NPO13199	Syzygium jambos	Species	Myrtaceae	Eukaryota	HerDing*
NPO13199	Syzygium jambos	Species	Myrtaceae	Eukaryota	TCMID*
NPO16931	Cichorium glandulosum	Species	Asteraceae	Eukaryota	TM-MC*
NPO18321	Medicago sativa	Species	Fabaceae	Eukaryota	HerDing*
NPO18321	Medicago sativa	Species	Fabaceae	Eukaryota	TCMID*
NPO28903	Betula ermanii	Species	Betulaceae	Eukaryota	UNPD*
NPO29177	Crescentia cujete	Species	Bignoniaceae	Eukaryota	UNPD*
NPO29266	Fusarium oxysporum	Species	Nectriaceae	Eukaryota	UNPD*

Showing 1 to 10 of 16 entries

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	2
Others	1

Activity Type	# Activity
Individual Protein	1
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	46	%	18042380
NPT2	Others	Unspecified		EC50	=	10000	nM	18042380
NPT2	Others	Unspecified		IC50	=	8000	nM	20951593
NPT870	Individual Protein	Lymphocyte differentiation antigen CD38	Homo sapiens	IC50	=	17000	nM	21641214

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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 NPC127624 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	277
0.1-0.2	1207
0.2-0.3	2934
0.3-0.4	7859
0.4-0.5	5270
0.5-0.6	2370
0.6-0.7	3847
0.7-0.8	4924
0.8-0.85	1313
0.85-0.9	578
0.9-0.95	262
0.95-1	48

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Similarity Score	Similarity Level	Natural Product ID
0.9141	High Similarity	NPC266555
0.9147	High Similarity	NPC190629
0.9147	High Similarity	NPC212015
0.9147	High Similarity	NPC86030
0.9147	High Similarity	NPC3439

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 NPC127624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	276
0.1-0.2	916
0.2-0.3	1626
0.3-0.4	2736
0.4-0.5	1749
0.5-0.6	947
0.6-0.7	681
0.7-0.8	203
0.8-0.85	19
0.85-0.9	3
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7047	Intermediate Similarity	NPD3748	Approved
0.7047	Intermediate Similarity	NPD7033	Discontinued
0.7048	Intermediate Similarity	NPD8156	Discontinued
0.7055	Intermediate Similarity	NPD3787	Discontinued
0.7063	Intermediate Similarity	NPD6788	Approved

Showing 1 to 5 of 200 entries

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Structure

CID127624 OpenBabel06191715482D 24 26 0 0 0 0 0 0 0 0999 V2000 -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 -2.5981 0.5000 0.0000 C 0 0 0 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 2.5981 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 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 2.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 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 1.7321 3.0000 0.0000 O 0 0 0 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 24 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 M CHG 1 24 1 M END $$$$

External Identifiers

PubChem CID	159287
ChEMBL	CHEMBL255753
ZINC

Physicochemical Properties

Molecular Weight:	332.09
ALogP:	-1.9448
MLogP:	2.56
XLogP:	0.388
# Rotatable Bonds:	9
Polar Surface Area:	99.38
# H-Bond Aceptor:	1
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	24

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