NPASS Natural Product

Natural Product: NPC8392

Natural Product ID:	NPC8392
Common Name:	Isothymol
IUPAC Name:	4-methyl-2-propan-2-ylphenol
Synonyms:
Molecular Formula:	C10H14O
Standard InCHIKey:	DSTPUJAJSXTJHM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3
Canonical SMILES:	Cc1ccc(c(c1)C(C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13648	Phialocephala fortinii	Species	NA	Eukaryota	UNPD*
NPO15368	Trifolium medium	Species	Fabaceae	Eukaryota	UNPD*
NPO15676	Tricholoma scalpturatum	Species	Tricholomataceae	Eukaryota	UNPD*
NPO16661	Duboisia myoporoides	Species	Solanaceae	Eukaryota	UNPD*
NPO17194	Linum capitatum	Species	Linaceae	Eukaryota	UNPD*
NPO17285	Taraxacum udum	Species	Asteraceae	Eukaryota	UNPD*
NPO18310	Pecten jacobaeus	Species	Pectinidae	Eukaryota	UNPD*
NPO18581	Pyrrosia davidii	Species	Polypodiaceae	Eukaryota	UNPD*
NPO19134	Boronia bipinnata	Species	Rutaceae	Eukaryota	UNPD*
NPO22725	Cirsium microspicatum	Species	Asteraceae	Eukaryota	UNPD*

Showing 1 to 10 of 13 entries

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Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Organism	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT722	Organism	Athelia rolfsii	Athelia rolfsii	GI	=	72.4	%	10.1584/jpestics.21.141
NPT722	Organism	Athelia rolfsii	Athelia rolfsii	GI	=	38	%	10.1584/jpestics.21.141
NPT723	Organism	Pythium	Pythium	GI	=	100	%	10.1584/jpestics.19.4_299
NPT723	Organism	Pythium	Pythium	GI	=	94.3	%	10.1584/jpestics.19.4_299
NPT723	Organism	Pythium	Pythium	GI	=	94.3	%	10.1584/jpestics.21.141
NPT723	Organism	Pythium	Pythium	GI	=	24.2	%	10.1584/jpestics.21.141
NPT724	Organism	Corticium	Corticium	GI	=	100	%	10.1584/jpestics.19.4_299
NPT724	Organism	Corticium	Corticium	GI	=	72.4	%	10.1584/jpestics.19.4_299

Showing 1 to 8 of 8 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 NPC8392 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	171
0.1-0.2	1381
0.2-0.3	2666
0.3-0.4	9429
0.4-0.5	4803
0.5-0.6	7017
0.6-0.7	4276
0.7-0.8	903
0.8-0.85	135
0.85-0.9	76
0.9-0.95	30
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8119	Intermediate Similarity	NPC477685
0.8119	Intermediate Similarity	NPC91461
0.8119	Intermediate Similarity	NPC7686
0.8131	Intermediate Similarity	NPC263753
0.8131	Intermediate Similarity	NPC322239

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 NPC8392 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	1083
0.2-0.3	1117
0.3-0.4	2899
0.4-0.5	2028
0.5-0.6	1187
0.6-0.7	515
0.7-0.8	94
0.8-0.85	7
0.85-0.9	10
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6727	Remote Similarity	NPD3681	Approved
0.6727	Remote Similarity	NPD3683	Approved
0.6727	Remote Similarity	NPD4229	Approved
0.6727	Remote Similarity	NPD3682	Approved
0.6727	Remote Similarity	NPD4231	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	78153
ChEMBL	CHEMBL2288299
ZINC

Physicochemical Properties

Molecular Weight:	150.10
ALogP:	0.7546
MLogP:	2.45
XLogP:	3.556
# Rotatable Bonds:	5
Polar Surface Area:	20.23
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	11

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