NPASS Natural Product

Natural Product: NPC209111

Natural Product ID:	NPC209111
Common Name:	Furfuryl Alcohol
IUPAC Name:	furan-2-ylmethanol
Synonyms:	2-Hydroxymethyl-Furan; Furfuryl Alcohol
Molecular Formula:	C5H6O2
Standard InCHIKey:	XPFVYQJUAUNWIW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Canonical SMILES:	OCc1ccco1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota		TCMID*
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota		HerDing*
NPO11387	Semen sesami	NA	NA	NA		TCMID*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota		TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TM-MC*
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		TM-MC*
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[22284503]
NPO19552	Notoginseng flos	NA	NA	NA		TCMSP*
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota		TCMID*

Showing 1 to 10 of 35 entries

Previous1 2 3 4Next

Biological Activity

Activity Type	# Activity
EC50	4
IC50	2
Others	3
Potency	14

Activity Type	# Activity
Cell Line	5
Individual Protein	3
Organism	4
Others	11

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		30.9	nM	PubChem BioAssay data set
NPT1135	Cell Line	Hepatocyte	Rattus norvegicus	Activity	=	90	%	6418860
NPT1135	Cell Line	Hepatocyte	Rattus norvegicus	Activity	=	101	%	6418860
NPT1135	Cell Line	Hepatocyte	Rattus norvegicus	Activity	=	102	%	6418860
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		30637.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		27539.1	nM	PubChem BioAssay data set
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	100000	nM	15081000
NPT2	Others	Unspecified		Potency		7061.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		56571.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54947.7	nM	PubChem BioAssay data set

Showing 1 to 10 of 22 entries

Previous1 2 3Next

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 NPC209111 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	242
0.1-0.2	2303
0.2-0.3	6939
0.3-0.4	7308
0.4-0.5	4485
0.5-0.6	8397
0.6-0.7	1147
0.7-0.8	56
0.8-0.85	5
0.85-0.9	5
0.9-0.95	2
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.6512	Remote Similarity	NPC246214
0.6515	Remote Similarity	NPC300098
0.6519	Remote Similarity	NPC261759
0.6522	Remote Similarity	NPC159786
0.6525	Remote Similarity	NPC282973

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC209111 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	1211
0.2-0.3	2767
0.3-0.4	2786
0.4-0.5	1534
0.5-0.6	543
0.6-0.7	59
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.561	Remote Similarity	NPD9495	Approved
0.5613	Remote Similarity	NPD9085	Approved
0.5617	Remote Similarity	NPD5262	Discontinued
0.5621	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.5629	Remote Similarity	NPD6797	Phase 2

Showing 1 to 5 of 181 entries

Previous1 2 3 4 5…37Next

Structure

External Identifiers

PubChem CID	7361
ChEMBL	CHEMBL308187
ZINC

Physicochemical Properties

Molecular Weight:	98.04
ALogP:	-0.6028
MLogP:	1.79
XLogP:	0.383
# Rotatable Bonds:	2
Polar Surface Area:	33.37
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	7

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs