NPASS Natural Product

Natural Product: NPC121115

Natural Product ID:	NPC121115
Common Name:	3,3',5-Trihydroxy-2'-Methoxy-Bibenzyl
IUPAC Name:	5-[2-(3-hydroxy-2-methoxyphenyl)ethyl]benzene-1,3-diol
Synonyms:
Molecular Formula:	C15H16O4
Standard InCHIKey:	FNNQAZPVTHKZOI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H16O4/c1-19-15-11(3-2-4-14(15)18)6-5-10-7-12(16)9-13(17)8-10/h2-4,7-9,16-18H,5-6H2,1H3
Canonical SMILES:	COc1c(cccc1O)CCc1cc(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
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota				TCM_Taiwan*

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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	=	46.7	ug/ml	19303782
NPT2	Others	Unspecified		IC50	>	100	ug/ml	19303782
NPT2	Others	Unspecified		Ratio IC50	=	55.6		19303782
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	IC50	>	100	ug/ml	19303782
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	=	1.8	ug/ml	19303782

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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 NPC121115 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	235
0.1-0.2	1167
0.2-0.3	3017
0.3-0.4	9048
0.4-0.5	4051
0.5-0.6	2686
0.6-0.7	5077
0.7-0.8	4355
0.8-0.85	695
0.85-0.9	418
0.9-0.95	94
0.95-1	46

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Similarity Score	Similarity Level	Natural Product ID
0.8923	High Similarity	NPC242715
0.8923	High Similarity	NPC276490
0.8923	High Similarity	NPC25111
0.8923	High Similarity	NPC107551
0.8923	High Similarity	NPC73535

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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 NPC121115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	916
0.2-0.3	1538
0.3-0.4	2686
0.4-0.5	1877
0.5-0.6	1032
0.6-0.7	695
0.7-0.8	154
0.8-0.85	10
0.85-0.9	5
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6923	Remote Similarity	NPD7635	Approved
0.6923	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD596	Approved
0.6929	Remote Similarity	NPD600	Approved
0.6933	Remote Similarity	NPD4123	Phase 3

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Structure

External Identifiers

PubChem CID	44156958
ChEMBL	CHEMBL474811
ZINC

Physicochemical Properties

Molecular Weight:	260.10
ALogP:	-1.3079
MLogP:	2.67
XLogP:	2.354
# Rotatable Bonds:	8
Polar Surface Area:	69.92
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	19

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