NPASS Natural Product

Natural Product: NPC12870

Natural Product ID:	NPC12870
Common Name:	2-Methoxy-1-Methyl-4-Propan-2-Ylbenzene
IUPAC Name:	2-methoxy-1-methyl-4-propan-2-ylbenzene
Synonyms:	O-Methylcarvacrol
Molecular Formula:	C11H16O
Standard InCHIKey:	YVLHTQPPMZOCOW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
Canonical SMILES:	COc1cc(ccc1C)C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	TM-MC*
NPO14108	Nardostachys jatamansi	Species	Caprifoliaceae	Eukaryota	TM-MC*
NPO17237	Ephedra herba	Species	Ephedraceae	Eukaryota	TCMSP*
NPO17333	Valeriana officinalis	Species	Caprifoliaceae	Eukaryota	TCMID*
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	TM-MC*
NPO29568	Nardostachyos radix et rhizoma	NA	NA	NA	TCMSP*
NPO6444	Humulus scandens	Species	Cannabaceae	Eukaryota	TCMSP*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
Others	6
Potency	3

Activity Type	# Activity
Individual Protein	1
Organism	6
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1208	Organism	Leishmania braziliensis	Leishmania braziliensis	IC90	=	25	ug	1919589
NPT1219	Organism	Leishmania chagasi	Leishmania chagasi	IC90	=	25	ug	1919589
NPT2	Others	Unspecified		Potency		16353.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14575	nM	PubChem BioAssay data set
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC90	>	100	ug	1919589
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC90	=	25	ug	1919589
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		9277.4	nM	PubChem BioAssay data set

Showing 1 to 7 of 7 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 NPC12870 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	290
0.1-0.2	1370
0.2-0.3	2779
0.3-0.4	9450
0.4-0.5	3728
0.5-0.6	6667
0.6-0.7	5112
0.7-0.8	1392
0.8-0.85	83
0.85-0.9	14
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7769	Intermediate Similarity	NPC473221
0.7769	Intermediate Similarity	NPC186889
0.7778	Intermediate Similarity	NPC102639
0.7788	Intermediate Similarity	NPC87563
0.7788	Intermediate Similarity	NPC41851

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 NPC12870 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	1106
0.2-0.3	1165
0.3-0.4	2718
0.4-0.5	1931
0.5-0.6	1201
0.6-0.7	602
0.7-0.8	154
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.687	Remote Similarity	NPD4618	Approved
0.6875	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.688	Remote Similarity	NPD2982	Phase 2
0.688	Remote Similarity	NPD6543	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	80790
ChEMBL	CHEMBL464709
ZINC

Physicochemical Properties

Molecular Weight:	164.12
ALogP:	1.1631
MLogP:	2.56
XLogP:	4.075
# Rotatable Bonds:	6
Polar Surface Area:	9.23
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

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