NPASS Natural Product

Natural Product: NPC18205

Natural Product ID:	NPC18205
Common Name:	Citral
IUPAC Name:	(2E)-3,7-dimethylocta-2,6-dienal
Synonyms:	Citral
Molecular Formula:	C10H16O
Standard InCHIKey:	WTEVQBCEXWBHNA-JXMROGBWSA-N
Standard InCHI:	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Canonical SMILES:	O=C/C=C(/CCC=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
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10367	Gaillardia coahuilensis	Species	Asteraceae	Eukaryota	UNPD*
NPO10402	Strophanthus eminii	Species	Apocynaceae	Eukaryota	UNPD*
NPO10434	Rhodospirillum rubrum	Species	Rhodospirillaceae	Bacteria	UNPD*
NPO10448	Prunus cerasoides	Species	Rosaceae	Eukaryota	UNPD*
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO10452	Odontites rubra	Species	Orobanchaceae	Eukaryota	UNPD*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10550	Artemisia hanseniana	Species	Asteraceae	Eukaryota	UNPD*
NPO10597	Fructus syzygii	NA	NA	NA	TCMID*

Showing 1 to 10 of 282 entries

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Biological Activity

Activity Type	# Activity
EC50	1
Others	8
Potency	4

Activity Type	# Activity
Individual Protein	5
Organism	7
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1418	Individual Protein	Anandamide amidohydrolase	Homo sapiens	Inhibition	=	-12.65	%	19850474
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	21.5	microg/cm3	21674753
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	23.9	microg/cm3	21674753
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	27.2	microg/cm3	21674753
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	25.5	microg/cm3	21674753
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	22.1	microg/cm3	21674753
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	72	ug/ml	23379671
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC100	>	250	ug/ml	23379671
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency		35.5	nM	PubChem BioAssay data set

Showing 1 to 10 of 13 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 NPC18205 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	60
0.1-0.2	5449
0.2-0.3	15813
0.3-0.4	6618
0.4-0.5	2258
0.5-0.6	527
0.6-0.7	121
0.7-0.8	30
0.8-0.85	2
0.85-0.9	10
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5833	Remote Similarity	NPC304151
0.5833	Remote Similarity	NPC67761
0.5833	Remote Similarity	NPC209279
0.5833	Remote Similarity	NPC68889
0.5833	Remote Similarity	NPC44343

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 NPC18205 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	77
0.1-0.2	4628
0.2-0.3	3794
0.3-0.4	531
0.4-0.5	95
0.5-0.6	32
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.566	Remote Similarity	NPD2268	Discontinued
0.5789	Remote Similarity	NPD8779	Phase 3
0.5882	Remote Similarity	NPD5343	Approved
0.5918	Remote Similarity	NPD6096	Approved
0.5918	Remote Similarity	NPD6097	Approved

Showing 1 to 5 of 9 entries

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Structure

External Identifiers

PubChem CID	638011
ChEMBL	CHEMBL1080997
ZINC

Physicochemical Properties

Molecular Weight:	152.12
ALogP:	2.4893
MLogP:	2.45
XLogP:	2.701
# Rotatable Bonds:	7
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	11

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