NPASS Natural Product

Natural Product: NPC161571

Natural Product ID:	NPC161571
Common Name:	Resveratrol
IUPAC Name:	5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Synonyms:	(E)-resveratrol; 3,5,4'-Trihydroxy-trans-stilbene; Resveratrol
Molecular Formula:	C14H12O3
Standard InCHIKey:	LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Standard InCHI:	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
Canonical SMILES:	Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)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
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota				UNPD*
NPO10498	Artocarpus dadah	Species	Moraceae	Eukaryota	bark and twigs	Tewah, Central Kalimantan, Indonesia (N 38� 57.003�; W 094� 44.767�)	1999-OCT	PMID[11858749]
NPO10498	Artocarpus dadah	Species	Moraceae	Eukaryota				UNPD*
NPO10688	Flacourtia jangomas	Species	Salicaceae	Eukaryota				UNPD*
NPO10915	Heliotropium hirsutum	Species	Heliotropiaceae	Eukaryota				UNPD*
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota				UNPD*
NPO11185	Hohenbuehelia grisea	Species	Pleurotaceae	Eukaryota				UNPD*
NPO11202	Maytenus imbricata	Species	Celastraceae	Eukaryota				UNPD*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota				TCM_Taiwan*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota				HerDing*

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Biological Activity

Activity Type	# Activity
AC50	10
EC50	24
ED50	3
GI50	68
IC50	251
Kd	3
Ki	26
LD50	1
MIC	23
Others	575
Potency	285

Activity Type	# Activity
Cell Line	248
Individual Protein	339
Organism	183
Others	483
Protein Complex	2
Protein Family	1
Protein-Protein Interaction	5
Tissue	6
Uncleic Acid	2

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity	IC25	=	0.349	nM	17166721
NPT1	Others	Radical scavenging activity	IC50	=	72000	nM	9599270
NPT1	Others	Radical scavenging activity	IC50	=	16.2	ug/ml	12350169
NPT1	Others	Radical scavenging activity	IC50	=	17.1	ug/ml	16643034
NPT1	Others	Radical scavenging activity	IC50	=	149520	nM	19271716
NPT1	Others	Radical scavenging activity	Activity	=	8.44	%	19375195
NPT1	Others	Radical scavenging activity	Activity	=	9.45	%	19375195
NPT1	Others	Radical scavenging activity	Activity	=	28.39	%	19375195
NPT1	Others	Radical scavenging activity	Activity	=	33.79	%	19375195
NPT1	Others	Radical scavenging activity	IC50	>	200000	nM	19375195

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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 NPC161571 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	190
0.1-0.2	1448
0.2-0.3	3740
0.3-0.4	10070
0.4-0.5	3058
0.5-0.6	5165
0.6-0.7	5587
0.7-0.8	1361
0.8-0.85	180
0.85-0.9	55
0.9-0.95	30
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8137	Intermediate Similarity	NPC51333
0.8144	Intermediate Similarity	NPC25493
0.8144	Intermediate Similarity	NPC113460
0.8144	Intermediate Similarity	NPC19680
0.8155	Intermediate Similarity	NPC91461

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 NPC161571 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	213
0.1-0.2	1077
0.2-0.3	1278
0.3-0.4	3015
0.4-0.5	1996
0.5-0.6	1093
0.6-0.7	407
0.7-0.8	70
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6593	Remote Similarity	NPD7266	Discontinued
0.6604	Remote Similarity	NPD9295	Approved
0.661	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD9568	Approved
0.6612	Remote Similarity	NPD9493	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	445154
ChEMBL	CHEMBL165
ZINC

Physicochemical Properties

Molecular Weight:	228.08
ALogP:	-0.9131
MLogP:	2.67
XLogP:	3.436
# Rotatable Bonds:	5
Polar Surface Area:	60.69
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	17

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