NPASS Natural Product

Natural Product: NPC103213

Natural Product ID:	NPC103213
Common Name:	Farnesol
IUPAC Name:	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synonyms:	Farnesol
Molecular Formula:	C15H26O
Standard InCHIKey:	CRDAMVZIKSXKFV-YFVJMOTDSA-N
Standard InCHI:	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
Canonical SMILES:	OC/C=C(/CC/C=C(/CCC=C(C)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
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	HerDing*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	TCMID*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	PMID[20014777]
NPO11262	Alpinia katsumadai hayat	Species	Staphylinidae	Eukaryota	TCMSP*
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	UNPD*
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	UNPD*
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	UNPD*
NPO12405	Descurainia sophia	Species	Brassicaceae	Eukaryota	TCM_Taiwan*
NPO12521	Sphaeranthus confertifolius	Species	Asteraceae	Eukaryota	UNPD*
NPO12536	Flemingia prostrata roxb	Species	Fabaceae	Eukaryota	TCMSP*

Showing 1 to 10 of 125 entries

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Biological Activity

Activity Type	# Activity
EC50	3
IC50	7
MIC	6
Others	636
Potency	36

Activity Type	# Activity
Individual Protein	17
Organism	638
Others	32
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		43641.2	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	<	10	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	60	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	26	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	80	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	65	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	90	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	93	%	19364863
NPT1173	Organism	Candida albicans SC5314	Candida albicans SC5314	Activity	=	95	%	19364863

Showing 1 to 10 of 213 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 NPC103213 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	44
0.1-0.2	3989
0.2-0.3	16001
0.3-0.4	7326
0.4-0.5	2614
0.5-0.6	656
0.6-0.7	187
0.7-0.8	56
0.8-0.85	5
0.85-0.9	4
0.9-0.95	4
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.6207	Remote Similarity	NPC474155
0.6207	Remote Similarity	NPC124112
0.6207	Remote Similarity	NPC473759
0.6222	Remote Similarity	NPC101147
0.6226	Remote Similarity	NPC48058

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 NPC103213 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	68
0.1-0.2	4121
0.2-0.3	4054
0.3-0.4	733
0.4-0.5	149
0.5-0.6	27
0.6-0.7	7
0.7-0.8	1
0.8-0.85	0
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
0.56	Remote Similarity	NPD39	Approved
0.56	Remote Similarity	NPD4222	Approved
0.5667	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.587	Remote Similarity	NPD1153	Clinical (unspecified phase)

Showing 1 to 5 of 14 entries

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Structure

External Identifiers

PubChem CID	445070
ChEMBL	CHEMBL25308
ZINC

Physicochemical Properties

Molecular Weight:	222.20
ALogP:	3.5719
MLogP:	3
XLogP:	4.346
# Rotatable Bonds:	12
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	16

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