NPASS Natural Product

Natural Product: NPC475078

Natural Product ID:	NPC475078
Common Name:	2-[(1Z)-3-Hydroxy-3,7-Dimethylocta-1,6-Dienyl]Benzene-1,4-Diol
IUPAC Name:	2-[(1Z)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]benzene-1,4-diol
Synonyms:
Molecular Formula:	C16H22O3
Standard InCHIKey:	LYEFFNNYUIQXHS-NTMALXAHSA-N
Standard InCHI:	InChI=1S/C16H22O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-8,10-11,17-19H,4,9H2,1-3H3/b10-8-
Canonical SMILES:	CC(=CCCC(/C=Cc1cc(O)ccc1O)(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	Isolation Part	Collection Location	Collection Time	Reference
NPO5373	Cordia alliodora	Species	Cordiaceae	Eukaryota	Root barks			PMID[10757739]

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Biological Activity

Activity Type	# Activity
MIC	1
Others	3

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1381	Organism	Aedes aegypti	Aedes aegypti	Activity	>	50	ug/ml	PubChem BioAssay data set
NPT20	Organism	Candida albicans	Candida albicans	Activity	>	50	ug	20350806
NPT985	Organism	Cladosporium cucumerinum	Cladosporium cucumerinum	MIC	=	15	ug/ml	20350806
NPT985	Organism	Cladosporium cucumerinum	Cladosporium cucumerinum	Activity	=	5	ug	20350806

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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 NPC475078 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	151
0.1-0.2	1224
0.2-0.3	2807
0.3-0.4	9796
0.4-0.5	4303
0.5-0.6	7350
0.6-0.7	4115
0.7-0.8	875
0.8-0.85	176
0.85-0.9	73
0.9-0.95	8
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC246679
0.8182	Intermediate Similarity	NPC269414
0.8182	Intermediate Similarity	NPC257182
0.8182	Intermediate Similarity	NPC238176
0.8182	Intermediate Similarity	NPC8392

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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 NPC475078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1022
0.2-0.3	1208
0.3-0.4	2887
0.4-0.5	2094
0.5-0.6	1219
0.6-0.7	463
0.7-0.8	77
0.8-0.85	13
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6587	Remote Similarity	NPD1135	Approved
0.6589	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD601	Approved
0.6589	Remote Similarity	NPD597	Approved
0.6589	Remote Similarity	NPD598	Approved

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Structure

External Identifiers

PubChem CID	9992880
ChEMBL	CHEMBL495869
ZINC

Physicochemical Properties

Molecular Weight:	262.16
ALogP:	1.3089
MLogP:	2.89
XLogP:	2.968
# Rotatable Bonds:	11
Polar Surface Area:	60.69
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	19

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