NPASS Natural Product

Natural Product: NPC93882

Natural Product ID:	NPC93882
Common Name:	Nonivamide
IUPAC Name:	N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
Synonyms:	Nonivamide
Molecular Formula:	C17H27NO3
Standard InCHIKey:	RGOVYLWUIBMPGK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
Canonical SMILES:	CCCCCCCCC(=NCc1ccc(c(c1)OC)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	Isolation Part	Collection Location	Collection Time	Reference
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota				TM-MC*
NPO29545	Capsici fructus	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
AC50	7
EC50	8
ED50	2
Ki	1
Others	1
Potency	51

Activity Type	# Activity
Individual Protein	34
Organism	6
Others	26
Protein Family	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	25118.86	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		33488.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		21131.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		29849.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 64 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 NPC93882 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	122
0.1-0.2	1011
0.2-0.3	4219
0.3-0.4	8879
0.4-0.5	3463
0.5-0.6	7591
0.6-0.7	4335
0.7-0.8	1138
0.8-0.85	94
0.85-0.9	23
0.9-0.95	6
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.7778	Intermediate Similarity	NPC188163
0.7778	Intermediate Similarity	NPC211218
0.7785	Intermediate Similarity	NPC274026
0.7785	Intermediate Similarity	NPC231371
0.7786	Intermediate Similarity	NPC160692

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 NPC93882 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	670
0.2-0.3	1026
0.3-0.4	1872
0.4-0.5	2577
0.5-0.6	1848
0.6-0.7	846
0.7-0.8	190
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6993	Remote Similarity	NPD558	Phase 2
0.7	Intermediate Similarity	NPD6788	Approved
0.7006	Intermediate Similarity	NPD6502	Phase 2
0.7007	Intermediate Similarity	NPD555	Phase 2
0.7007	Intermediate Similarity	NPD5536	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID93882 OpenBabel06191715432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5981 -9.5000 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 3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 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 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	2998
ChEMBL	CHEMBL75124
ZINC

Physicochemical Properties

Molecular Weight:	293.20
ALogP:	-2.4482
MLogP:	2.89
XLogP:	4.663
# Rotatable Bonds:	14
Polar Surface Area:	62.05
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	21

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