NPASS Natural Product

Natural Product: NPC221467

Natural Product ID:	NPC221467
Common Name:	Litseacubebic Acid
IUPAC Name:	(2E,4E)-6-hydroxy-2,6-dimethylhepta-2,4-dienoic acid
Synonyms:
Molecular Formula:	C9H14O3
Standard InCHIKey:	DIGXYNABEMPJKO-YDFGWWAZSA-N
Standard InCHI:	InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+
Canonical SMILES:	OC(=O)/C(=C/C=C/C(O)(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
NPO1079	Vachellia karroo	Species	Fabaceae	Eukaryota	UNPD*
NPO16079	Cephalaria leucantha	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO18780	Diplacus aurantiacus	Species	Phrymaceae	Eukaryota	UNPD*
NPO26549	Polanisia trachysperma	Species	Cleomaceae	Eukaryota	UNPD*
NPO26851	Eupatorium rebaudianum	Species	Asteraceae	Eukaryota	UNPD*
NPO27256	Solanum boerhaavii	Species	Solanaceae	Eukaryota	UNPD*
NPO27562	Coleus wulfenioides	Species	Lamiaceae	Eukaryota	UNPD*
NPO27724	Polygala senega	Species	Polygalaceae	Eukaryota	UNPD*
NPO27883	Bursera simaruba	Species	Burseraceae	Eukaryota	UNPD*
NPO27903	Delphinium denudatum	Species	Ranunculaceae	Eukaryota	UNPD*

Showing 1 to 10 of 21 entries

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Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Organism	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2976	Organism	Thanatephorus cucumeris	Thanatephorus cucumeris	Inhibition	=	76.8	%	20944522
NPT5263	Organism	Pseudocercospora musae	Pseudocercospora musae	Inhibition	=	78.9	%	20944522
NPT5264	Organism	Botryosphaeria berengeriana	Botryosphaeria berengeriana	Inhibition	=	59.2	%	20944522
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	Inhibition	=	71.2	%	20944522
NPT637	Organism	Fusarium oxysporum	Fusarium oxysporum	Inhibition	=	56.7	%	20944522
NPT638	Organism	Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	=	86.7	%	20944522
NPT962	Organism	Alternaria alternata	Alternaria alternata	Inhibition	=	57.8	%	20944522

Showing 1 to 7 of 7 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 NPC221467 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	53
0.1-0.2	2592
0.2-0.3	13080
0.3-0.4	10455
0.4-0.5	3510
0.5-0.6	954
0.6-0.7	208
0.7-0.8	34
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6087	Remote Similarity	NPC316029
0.6087	Remote Similarity	NPC476037
0.6087	Remote Similarity	NPC202011
0.6102	Remote Similarity	NPC61177
0.6111	Remote Similarity	NPC203277

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 NPC221467 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	59
0.1-0.2	3041
0.2-0.3	4587
0.3-0.4	1195
0.4-0.5	223
0.5-0.6	43
0.6-0.7	11
0.7-0.8	1
0.8-0.85	1
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
0.5606	Remote Similarity	NPD9418	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD9137	Approved
0.5652	Remote Similarity	NPD8187	Phase 3
0.5686	Remote Similarity	NPD9115	Approved
0.5714	Remote Similarity	NPD4265	Approved

Showing 1 to 5 of 22 entries

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Structure

External Identifiers

PubChem CID	76312534
ChEMBL	CHEMBL2271746
ZINC

Physicochemical Properties

Molecular Weight:	170.09
ALogP:	1.276
MLogP:	2.12
XLogP:	0.577
# Rotatable Bonds:	8
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	12

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