NPASS Natural Product

Natural Product: NPC11150

Natural Product ID:	NPC11150
Common Name:	Benzene
IUPAC Name:	benzene
Synonyms:	Benzene
Molecular Formula:	C6H6
Standard InCHIKey:	UHOVQNZJYSORNB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Canonical SMILES:	c1ccccc1
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	Reference
NPO12714	Dracaena cochinchinensis	Species	Asparagaceae	Eukaryota		TCM_Taiwan*
NPO13879	Humulus lupulus	Species	Cannabaceae	Eukaryota		TM-MC*
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	National Health and Nutrition Examination Survey (NHANES Survey) 2013
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24657864]
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota		TM-MC*
NPO28184	Folium nelumbinis	NA	NA	NA		TCMSP*
NPO29707	Benzoinum	NA	NA	NA		TCMSP*

Showing 1 to 9 of 9 entries

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Biological Activity

Activity Type	# Activity
Kd	4
Others	1
Potency	10

Activity Type	# Activity
Individual Protein	9
Others	6

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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		28183.8	nM	PubChem BioAssay data set
NPT1066	Individual Protein	Lysozyme	Enterobacteria phage T4	Kd	=	175000	nM	15916423
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency		79432.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio	=	4		23473072
NPT2	Others	Unspecified		Kd	=	27000	nM	23473072
NPT2	Others	Unspecified		Kd	=	175000	nM	23473072
NPT2	Others	Unspecified		Kd	=	480000	nM	23473072
NPT2	Others	Unspecified		Potency		601.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		66824.2	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 13 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 NPC11150 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	1560
0.1-0.2	7505
0.2-0.3	12577
0.3-0.4	7619
0.4-0.5	1187
0.5-0.6	306
0.6-0.7	88
0.7-0.8	42
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5658	Remote Similarity	NPC87299
0.5658	Remote Similarity	NPC73637
0.5658	Remote Similarity	NPC329319
0.5658	Remote Similarity	NPC103326
0.5658	Remote Similarity	NPC283012

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 NPC11150 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	884
0.1-0.2	1345
0.2-0.3	3828
0.3-0.4	2294
0.4-0.5	625
0.5-0.6	162
0.6-0.7	20
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5658	Remote Similarity	NPD4170	Approved
0.5658	Remote Similarity	NPD9089	Approved
0.5658	Remote Similarity	NPD9302	Approved
0.5658	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.5658	Remote Similarity	NPD4169	Approved

Showing 1 to 5 of 65 entries

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Structure

External Identifiers

PubChem CID	241
ChEMBL	CHEMBL277500
ZINC

Physicochemical Properties

Molecular Weight:	78.05
ALogP:	0
MLogP:	2.12
XLogP:	4.062
# Rotatable Bonds:	0
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	6

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