NPASS Natural Product

Natural Product: NPC24327

Natural Product ID:	NPC24327
Common Name:	2-Methoxy-4-Methyl-1-Propan-2-Ylbenzene
IUPAC Name:	2-methoxy-4-methyl-1-propan-2-ylbenzene
Synonyms:
Molecular Formula:	C11H16O
Standard InCHIKey:	LSQXNMXDFRRDSJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
Canonical SMILES:	COc1cc(C)ccc1C(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
NPO10034	Penstemon mucronatus	Species	Plantaginaceae	Eukaryota	UNPD*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10302	Sphagnum rubellum	Species	Sphagnaceae	Eukaryota	UNPD*
NPO1049	Tethya amamensis	Species	Tethyidae	Eukaryota	UNPD*
NPO10637	Byssochlamys fulva	Species	Thermoascaceae	Eukaryota	UNPD*
NPO10679	Scutellaria nepetoides	Species	Lamiaceae	Eukaryota	UNPD*
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota	TCMID*
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota	HerDing*
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota	UNPD*
NPO11695	Petasites hybridus	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	4855.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	6859	nM	PubChem BioAssay data set

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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 NPC24327 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

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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 NPC24327 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	14104
ChEMBL	CHEMBL2424841
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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