NPASS Natural Product

Natural Product: NPC102216

Natural Product ID:	NPC102216
Common Name:	2',3,5-Trihydroxybibenzyl
IUPAC Name:	5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
Synonyms:	2',3,5-Trihydroxybibenzyl
Molecular Formula:	C14H14O3
Standard InCHIKey:	QNLYZTMYRVYPMN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
Canonical SMILES:	Oc1cc(CCc2ccccc2O)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	Reference
NPO10024	Tylecodon wallichii	Species	Crassulaceae	Eukaryota	UNPD*
NPO11181	Juniperus bermudiana	Species	Cupressaceae	Eukaryota	UNPD*
NPO11319	Laurencia hybrida	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO13147	Euphorbia cyparissias	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO19605	Tara spinosa	Species	Fabaceae	Eukaryota	UNPD*
NPO20097	Thermobifida alba	Species	Nocardiopsaceae	Bacteria	UNPD*
NPO24359	Streptomyces cacaoi	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26245	Styracaster caroli	Species	Porcellanasteridae	Eukaryota	UNPD*
NPO6054	Sinularia brongersmai	Species	Alcyoniidae	Eukaryota	UNPD*
NPO6962	Cetraria delisei	Species	Parmeliaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Individual Protein	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	100	ug/ml	19303782
NPT2	Others	Unspecified		IC50	>	100	ug/ml	19303782
NPT2	Others	Unspecified		Ratio IC50	>	5.1		19303782
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	IC50	>	100	ug/ml	19303782
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	=	19.5	ug/ml	19303782

Showing 1 to 5 of 5 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 NPC102216 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	203
0.1-0.2	1330
0.2-0.3	3031
0.3-0.4	9889
0.4-0.5	3661
0.5-0.6	4697
0.6-0.7	6138
0.7-0.8	1605
0.8-0.85	204
0.85-0.9	59
0.9-0.95	65
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8276	Intermediate Similarity	NPC121115
0.8276	Intermediate Similarity	NPC53567
0.8283	Intermediate Similarity	NPC47950
0.8286	Intermediate Similarity	NPC471511
0.8286	Intermediate Similarity	NPC288411

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 NPC102216 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	1059
0.2-0.3	1168
0.3-0.4	2906
0.4-0.5	2034
0.5-0.6	1172
0.6-0.7	491
0.7-0.8	84
0.8-0.85	10
0.85-0.9	2
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD318	Approved
0.6667	Remote Similarity	NPD16	Approved
0.6667	Remote Similarity	NPD856	Approved
0.6667	Remote Similarity	NPD1611	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	442699
ChEMBL	CHEMBL474628
ZINC

Physicochemical Properties

Molecular Weight:	230.09
ALogP:	-1.2561
MLogP:	2.67
XLogP:	3.009
# Rotatable Bonds:	6
Polar Surface Area:	60.69
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	17

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