NPASS Natural Product

Natural Product: NPC149184

Natural Product ID:	NPC149184
Common Name:	Elcosanoic Acid
IUPAC Name:	icosanoic acid
Synonyms:	Elcosanoic Acid
Molecular Formula:	C20H40O2
Standard InCHIKey:	VKOBVWXKNCXXDE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)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
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10177	Eria linearifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO10370	Agapanthus inapertus	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO10396	Pteris australis	Species	Pteridaceae	Eukaryota	UNPD*
NPO10452	Odontites rubra	Species	Orobanchaceae	Eukaryota	UNPD*
NPO10513	Lupinus pilosus	Species	Fabaceae	Eukaryota	UNPD*
NPO10546	Allagopappus viscosissimus	Species	Asteraceae	Eukaryota	UNPD*
NPO10564	Venus casina	Species	Veneridae	Eukaryota	UNPD*
NPO10588	Diploschistes violarius	Species	Graphidaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6
NPT866	Individual Protein	Peroxisome proliferator-activated receptor alpha	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6

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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 NPC149184 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	248
0.1-0.2	5799
0.2-0.3	12952
0.3-0.4	7405
0.4-0.5	3515
0.5-0.6	678
0.6-0.7	167
0.7-0.8	69
0.8-0.85	16
0.85-0.9	20
0.9-0.95	13
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.6429	Remote Similarity	NPC49615
0.6429	Remote Similarity	NPC7814
0.6441	Remote Similarity	NPC68343
0.6441	Remote Similarity	NPC328089
0.6441	Remote Similarity	NPC314103

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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 NPC149184 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	571
0.1-0.2	4926
0.2-0.3	2352
0.3-0.4	857
0.4-0.5	319
0.5-0.6	92
0.6-0.7	18
0.7-0.8	19
0.8-0.85	1
0.85-0.9	1
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD5326	Phase 3
0.5614	Remote Similarity	NPD9454	Approved
0.5625	Remote Similarity	NPD7536	Approved
0.566	Remote Similarity	NPD9016	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD4246	Clinical (unspecified phase)

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Structure

CID149184 OpenBabel06191715522D 22 21 0 0 0 0 0 0 0 0999 V2000 15.5885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10467
ChEMBL	CHEMBL1173381
ZINC

Physicochemical Properties

Molecular Weight:	312.30
ALogP:	-5.0497
MLogP:	3.44
XLogP:	9.846
# Rotatable Bonds:	20
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	22

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