NPASS Natural Product

Natural Product: NPC107522

Natural Product ID:	NPC107522
Common Name:	4-Methylbenzene-1,2-Diol
IUPAC Name:	4-methylbenzene-1,2-diol
Synonyms:
Molecular Formula:	C7H8O2
Standard InCHIKey:	ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Canonical SMILES:	Cc1ccc(c(c1)O)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	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[22198556]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[24029555]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[6890513]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota		TCM_Taiwan*
NPO23213	Bistorta officinalis	Species	Polygonaceae	Eukaryota		TM-MC*
NPO26378	Bistorta manshuriensis	Species	Polygonaceae	Eukaryota		TM-MC*
NPO29713	Daturae flos	NA	NA	NA		TCMSP*
NPO33084	geosmithia langdonii	Species	Bionectriaceae	Eukaryota		PMID[25084548]

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	6
Potency	29

Activity Type	# Activity
Cell Line	3
Individual Protein	4
Organism	4
Others	26

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1078	Individual Protein	Indoleamine 2,3-dioxygenase	Homo sapiens	Inhibition	=	24	%	24262887
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		23645.2	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	72900	nM	25084548
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	147800	nM	25084548
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		26766	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		59921.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		53405.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		42421.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		47178.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4759.8	nM	PubChem BioAssay data set

Showing 1 to 10 of 26 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 NPC107522 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	153
0.1-0.2	1485
0.2-0.3	4320
0.3-0.4	9771
0.4-0.5	3460
0.5-0.6	6855
0.6-0.7	3545
0.7-0.8	1075
0.8-0.85	168
0.85-0.9	46
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8018	Intermediate Similarity	NPC109371
0.8018	Intermediate Similarity	NPC470215
0.8018	Intermediate Similarity	NPC241634
0.8018	Intermediate Similarity	NPC310338
0.8018	Intermediate Similarity	NPC320987

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 NPC107522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	1104
0.2-0.3	1517
0.3-0.4	3010
0.4-0.5	1880
0.5-0.6	1028
0.6-0.7	320
0.7-0.8	82
0.8-0.85	13
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6457	Remote Similarity	NPD2861	Phase 2
0.6457	Remote Similarity	NPD3635	Approved
0.6471	Remote Similarity	NPD302	Approved
0.6471	Remote Similarity	NPD6190	Approved
0.6475	Remote Similarity	NPD1778	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	9958
ChEMBL	CHEMBL158766
ZINC

Physicochemical Properties

Molecular Weight:	124.05
ALogP:	-0.2786
MLogP:	2.01
XLogP:	1.622
# Rotatable Bonds:	3
Polar Surface Area:	40.46
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	9

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