NPASS Natural Product

Natural Product: NPC272998

Natural Product ID:	NPC272998
Common Name:	1-Eicosanol
IUPAC Name:	icosan-1-ol
Synonyms:	1-Eicosanol; Nonadecan-1-ol
Molecular Formula:	C20H42O
Standard InCHIKey:	BTFJIXJJCSYFAL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCCO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11776	Lithospermum erythrorhizon	Species	Boraginaceae	Eukaryota	HerDing*
NPO11776	Lithospermum erythrorhizon	Species	Boraginaceae	Eukaryota	TCMSP*
NPO11776	Lithospermum erythrorhizon	Species	Boraginaceae	Eukaryota	TCMID*
NPO12321	Semiaquilegiae radix	NA	NA	NA	TCMSP*
NPO12323	Bos taurus	Species	Bovidae	Eukaryota	HerDing*
NPO12323	Bos taurus	Species	Bovidae	Eukaryota	TCMID*
NPO12837	Simsia dombeyana	Species	Asteraceae	Eukaryota	UNPD*
NPO14099	Ocotea pretiosa	Species	Lauraceae	Eukaryota	UNPD*
NPO14349	Aconitum turczaninowii	Species	Ranunculaceae	Eukaryota	UNPD*
NPO14496	Eranthis cilicica	Species	Ranunculaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
MIC	3

Activity Type	# Activity
Organism	3

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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	>	800	ug/ml	10.1016/S0960-894X(00)80336-4
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	>	800	ug/ml	10.1016/S0960-894X(00)80336-4
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	>	800	ug/ml	8158169

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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 NPC272998 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	335
0.1-0.2	11754
0.2-0.3	10142
0.3-0.4	6538
0.4-0.5	1666
0.5-0.6	322
0.6-0.7	83
0.7-0.8	20
0.8-0.85	4
0.85-0.9	7
0.9-0.95	12
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC299484
0.5625	Remote Similarity	NPC88839
0.5625	Remote Similarity	NPC219266
0.5625	Remote Similarity	NPC110344
0.5641	Remote Similarity	NPC49615

Showing 1 to 5 of 185 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 NPC272998 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	686
0.1-0.2	5735
0.2-0.3	1930
0.3-0.4	558
0.4-0.5	198
0.5-0.6	33
0.6-0.7	18
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5667	Remote Similarity	NPD8223	Approved
0.5682	Remote Similarity	NPD1462	Approved
0.5714	Remote Similarity	NPD9655	Approved
0.5778	Remote Similarity	NPD2699	Approved
0.5854	Remote Similarity	NPD3206	Approved

Showing 1 to 5 of 26 entries

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Structure

External Identifiers

PubChem CID	12404
ChEMBL	CHEMBL451717
ZINC

Physicochemical Properties

Molecular Weight:	298.32
ALogP:	-5.5814
MLogP:	3.55
XLogP:	9.955
# Rotatable Bonds:	20
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	21

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