NPASS Natural Product

Natural Product: NPC312132

Natural Product ID:	NPC312132
Common Name:	Carvacrol
IUPAC Name:	2-methyl-5-propan-2-ylphenol
Synonyms:	Carvacrol
Molecular Formula:	C10H14O
Standard InCHIKey:	RECUKUPTGUEGMW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
Canonical SMILES:	CC(c1ccc(c(c1)O)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
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO10757	Cyanospira rippkae	Species	Aphanizomenonaceae	Bacteria	UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11170	Akebia trifoliata	Species	Lardizabalaceae	Eukaryota	TM-MC*
NPO1120	Dacrydium falciforme	Species	Mytilidae	Eukaryota	UNPD*
NPO11262	Alpinia katsumadai hayat	Species	Staphylinidae	Eukaryota	TCMSP*
NPO11332	Beilschmiedia oreophila	Species	Lauraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	6
ED50	1
IC50	7
LD50	3
MIC	5
Others	66
Potency	2

Activity Type	# Activity
Individual Protein	15
Organism	28
Others	47

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Activity	=	37.41	%	23273412
NPT1	Others	Radical scavenging activity		Activity	=	27.45	%	23273412
NPT1	Others	Radical scavenging activity		Activity	=	18.44	%	23273412
NPT1	Others	Radical scavenging activity		Activity	=	9.91	%	23273412
NPT1	Others	Radical scavenging activity		Activity	=	5.17	%	23273412
NPT1	Others	Radical scavenging activity		IC50	=	131.24	ug/ml	23273412
NPT1096	Organism	Colletotrichum acutatum	Colletotrichum acutatum	IZ	=	4.5	mm	16939314
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	MIC	=	128	ug/ml	22850211
NPT2	Others	Unspecified		LD50	=	33.3	ug	22850211
NPT2	Others	Unspecified		MIC	=	128	ug/ml	22850211

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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 NPC312132 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	174
0.1-0.2	1383
0.2-0.3	2518
0.3-0.4	9198
0.4-0.5	5090
0.5-0.6	7659
0.6-0.7	3717
0.7-0.8	851
0.8-0.85	175
0.85-0.9	90
0.9-0.95	27
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8265	Intermediate Similarity	NPC26244
0.8269	Intermediate Similarity	NPC95344
0.828	Intermediate Similarity	NPC93843
0.828	Intermediate Similarity	NPC474211
0.8283	Intermediate Similarity	NPC109955

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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 NPC312132 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	1091
0.2-0.3	1121
0.3-0.4	2856
0.4-0.5	2068
0.5-0.6	1187
0.6-0.7	505
0.7-0.8	91
0.8-0.85	14
0.85-0.9	4
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD4256	Phase 2
0.6692	Remote Similarity	NPD4257	Approved
0.6694	Remote Similarity	NPD17	Approved
0.6694	Remote Similarity	NPD9634	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	10364
ChEMBL	CHEMBL281202
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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