NPASS Natural Product

Natural Product: NPC19834

Natural Product ID:	NPC19834
Common Name:	Falcarinol
IUPAC Name:	(3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
Synonyms:	(3S)-Falcarinol; Falcarinol
Molecular Formula:	C17H24O
Standard InCHIKey:	UGJAEDFOKNAMQD-MQNTZWLQSA-N
Standard InCHI:	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1
Canonical SMILES:	CCCCCCC/C=CCC#CC#C[C@H](C=C)O
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*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	TM-MC*
NPO12139	Cylindrotheca closterium	Species	Bacillariaceae	Eukaryota	UNPD*
NPO14105.2	Panax pseudo-ginseng var. notoginseng	Varieties	Araliaceae	Eukaryota	HerDing*
NPO14105.2	Panax pseudo-ginseng var. notoginseng	Varieties	Araliaceae	Eukaryota	TCMID*
NPO14121	Panax ginseng	Species	Araliaceae	Eukaryota	TCMSP*
NPO14148.1	Panax pseudo - ginseng var. notoginseng	Varieties	Araliaceae	Eukaryota	HerDing*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	TM-MC*

Showing 1 to 10 of 41 entries

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	1
MIC	8
Others	24

Activity Type	# Activity
Organism	24
Others	10

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.1	ug/ml	9392889
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	0.67	ug/ml	8254353
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50	ug/ml	9392889
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	6.25	ug/ml	9392889
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	6.25	ug/ml	9392889
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50	ug/ml	9392889
NPT2	Others	Unspecified		ED50	=	0.3	ug/ml	9871635
NPT2	Others	Unspecified		GI50	=	220	nM	8792622
NPT2	Others	Unspecified		TGI	=	760	nM	8792622
NPT2	Others	Unspecified		LC50	=	3800	nM	8792622

Showing 1 to 10 of 27 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 NPC19834 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	50
0.1-0.2	2905
0.2-0.3	14826
0.3-0.4	8607
0.4-0.5	3350
0.5-0.6	879
0.6-0.7	131
0.7-0.8	69
0.8-0.85	29
0.85-0.9	25
0.9-0.95	13
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.64	Remote Similarity	NPC194586
0.64	Remote Similarity	NPC51758
0.64	Remote Similarity	NPC67761
0.64	Remote Similarity	NPC88079
0.64	Remote Similarity	NPC108494

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 NPC19834 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	78
0.1-0.2	3529
0.2-0.3	4292
0.3-0.4	1038
0.4-0.5	142
0.5-0.6	77
0.6-0.7	5
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
0.5672	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD4220	Pre-registration
0.5741	Remote Similarity	NPD39	Approved
0.5873	Remote Similarity	NPD368	Approved
0.5882	Remote Similarity	NPD3212	Clinical (unspecified phase)

Showing 1 to 5 of 13 entries

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Structure

External Identifiers

PubChem CID	5469789
ChEMBL	CHEMBL368712
ZINC

Physicochemical Properties

Molecular Weight:	244.18
ALogP:	1.0335
MLogP:	3.22
XLogP:	6.197
# Rotatable Bonds:	10
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	18

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