NPASS Natural Product

Natural Product: NPC100980

Natural Product ID:	NPC100980
Common Name:	Phenol
IUPAC Name:	phenol
Synonyms:	Carbolic Acid; Chloraseptic; Phenol; Phenol, liquefied; S.B. Ward
Molecular Formula:	C6H6O
Standard InCHIKey:	ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Canonical SMILES:	Oc1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10477	Bomboo juice	NA	NA	NA	TCMSP*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	TM-MC*
NPO12225	Amsinckia menziesii	Species	Boraginaceae	Eukaryota	UNPD*
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	TM-MC*
NPO1334	Senegalia catechu	Species	Fabaceae	Eukaryota	TM-MC*
NPO13879	Humulus lupulus	Species	Cannabaceae	Eukaryota	TM-MC*
NPO14247	Melaleuca uncinata	Species	Myrtaceae	Eukaryota	UNPD*
NPO14394	Hakea saligna	Species	Proteaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
AC50	2
EC50	4
IC50	6
Kd	5
Ki	78
LD50	3
MIC	2
Others	15
Potency	21

Activity Type	# Activity
Cell Line	3
Individual Protein	89
Organism	8
Others	34
Protein Complex	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1007	Protein Complex	GABA-A receptor; alpha-1/beta-2/gamma-2	Homo sapiens	EC50	=	1000000	nM	12109905
NPT1007	Protein Complex	GABA-A receptor; alpha-1/beta-2/gamma-2	Homo sapiens	EC50	=	100000000	nM	12109905
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		26601.1	nM	PubChem BioAssay data set
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	697000	nM	20185318
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	>	500000	nM	20590092
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9500	nM	20185318
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9500	nM	20590092
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9500	nM	20674354
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9500	nM	23010455
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	208000	nM	20185318

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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 NPC100980 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	165
0.1-0.2	3038
0.2-0.3	9480
0.3-0.4	5396
0.4-0.5	7772
0.5-0.6	3939
0.6-0.7	824
0.7-0.8	231
0.8-0.85	30
0.85-0.9	12
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7158	Intermediate Similarity	NPC68269
0.7158	Intermediate Similarity	NPC477802
0.7158	Intermediate Similarity	NPC135784
0.7158	Intermediate Similarity	NPC24404
0.7158	Intermediate Similarity	NPC94351

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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 NPC100980 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	1335
0.2-0.3	2320
0.3-0.4	2981
0.4-0.5	1527
0.5-0.6	618
0.6-0.7	104
0.7-0.8	24
0.8-0.85	2
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5789	Remote Similarity	NPD4626	Approved
0.5789	Remote Similarity	NPD3095	Discontinued
0.5789	Remote Similarity	NPD2668	Approved
0.5789	Remote Similarity	NPD2667	Approved
0.5804	Remote Similarity	NPD254	Approved

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Structure

External Identifiers

PubChem CID	996;20488062
ChEMBL	CHEMBL14060
ZINC

Physicochemical Properties

Molecular Weight:	94.04
ALogP:	-0.4603
MLogP:	2.01
XLogP:	2.044
# Rotatable Bonds:	1
Polar Surface Area:	20.23
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	7

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