NPASS Natural Product

Natural Product: NPC473035

Natural Product ID:	NPC473035
Common Name:	N-Isobutyldodecan-1-Amine
IUPAC Name:	N-(2-methylpropyl)dodecan-1-amine
Synonyms:
Molecular Formula:	C16H35N
Standard InCHIKey:	LNIJOCDFSOYTOO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-17-15-16(2)3/h16-17H,4-15H2,1-3H3
Canonical SMILES:	CCCCCCCCCCCCNCC(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32564	Echinacea	Genus	Asteraceae	Eukaryota				PMID[26105195]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	99.8	%	18396905

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 NPC473035 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	2624
0.1-0.2	21956
0.2-0.3	5191
0.3-0.4	893
0.4-0.5	178
0.5-0.6	28
0.6-0.7	11
0.7-0.8	6
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9211	High Similarity	NPC15231
0.8421	Intermediate Similarity	NPC326791
0.7895	Intermediate Similarity	NPC74599
0.775	Intermediate Similarity	NPC167301
0.7429	Intermediate Similarity	NPC313882
0.7429	Intermediate Similarity	NPC270175
0.7297	Intermediate Similarity	NPC320889
0.7	Intermediate Similarity	NPC203203
0.6944	Remote Similarity	NPC152949
0.6579	Remote Similarity	NPC95589
0.6579	Remote Similarity	NPC21157
0.6486	Remote Similarity	NPC193536
0.6286	Remote Similarity	NPC125872
0.6216	Remote Similarity	NPC27675
0.6136	Remote Similarity	NPC471575
0.6136	Remote Similarity	NPC471440
0.6098	Remote Similarity	NPC323644
0.6053	Remote Similarity	NPC232311
0.6	Remote Similarity	NPC119368
0.5909	Remote Similarity	NPC166030
0.5893	Remote Similarity	NPC476537
0.5893	Remote Similarity	NPC216415
0.5833	Remote Similarity	NPC83032
0.5763	Remote Similarity	NPC472544
0.5652	Remote Similarity	NPC321202

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC473035 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	5604
0.2-0.3	2705
0.3-0.4	520
0.4-0.5	91
0.5-0.6	39
0.6-0.7	7
0.7-0.8	10
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8421	Intermediate Similarity	NPD2707	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5384	Approved
0.7778	Intermediate Similarity	NPD5385	Approved
0.7619	Intermediate Similarity	NPD390	Approved
0.7619	Intermediate Similarity	NPD718	Approved
0.75	Intermediate Similarity	NPD3734	Approved
0.75	Intermediate Similarity	NPD2706	Approved
0.75	Intermediate Similarity	NPD2705	Approved
0.7297	Intermediate Similarity	NPD2274	Approved
0.7297	Intermediate Similarity	NPD2275	Approved
0.7143	Intermediate Similarity	NPD2273	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3722	Approved
0.6939	Remote Similarity	NPD3721	Approved
0.6842	Remote Similarity	NPD1156	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2276	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD401	Approved
0.6154	Remote Similarity	NPD4839	Approved
0.6087	Remote Similarity	NPD9458	Approved
0.5882	Remote Similarity	NPD4834	Discontinued
0.587	Remote Similarity	NPD9227	Discontinued
0.58	Remote Similarity	NPD5379	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD2271	Phase 3
0.5686	Remote Similarity	NPD396	Approved
0.5686	Remote Similarity	NPD395	Approved
0.5652	Remote Similarity	NPD1463	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD9465	Approved
0.561	Remote Similarity	NPD8948	Approved
0.56	Remote Similarity	NPD9459	Approved
0.56	Remote Similarity	NPD874	Approved
0.56	Remote Similarity	NPD9460	Approved
0.56	Remote Similarity	NPD872	Approved

Structure

External Identifiers

PubChem CID	19837645
ChEMBL	CHEMBL3601389
ZINC

Physicochemical Properties

Molecular Weight:	241.28
ALogP:	-2.653
MLogP:	3.11
XLogP:	6.804
# Rotatable Bonds:	16
Polar Surface Area:	12.03
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	17

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