NPASS Natural Product

Natural Product: NPC476444

Natural Product ID:	NPC476444
Common Name:	Peripentadenine
IUPAC Name:	N-[3-[2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl]propyl]hexanamide
Synonyms:	Peripentadenine
Molecular Formula:	C22H34N2O3
Standard InCHIKey:	LZFMYZNYVOKFEE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)
Canonical SMILES:	CCCCCC(=NCCCN1CCCC1CC(=O)c1c(C)cccc1O)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
NPO5167	Peripentadenia mearsii	Species	Elaeocarpaceae	Eukaryota		Australian rainforest		PMID[18039010]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	IC50	=	11400	nM	24219991

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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 NPC476444 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	150
0.1-0.2	835
0.2-0.3	2798
0.3-0.4	8686
0.4-0.5	4612
0.5-0.6	10945
0.6-0.7	2760
0.7-0.8	101
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6815	Remote Similarity	NPC208725
0.6815	Remote Similarity	NPC12070
0.6815	Remote Similarity	NPC270899
0.6815	Remote Similarity	NPC50924
0.6818	Remote Similarity	NPC109123

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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 NPC476444 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	476
0.2-0.3	794
0.3-0.4	1648
0.4-0.5	2775
0.5-0.6	2552
0.6-0.7	735
0.7-0.8	40
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
0.6481	Remote Similarity	NPD5408	Approved
0.6481	Remote Similarity	NPD5406	Approved
0.6481	Remote Similarity	NPD5405	Approved
0.6488	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD7131	Phase 3

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Structure

NPC476444 OpenBabel07101718312D 27 28 0 0 1 0 0 0 0 0999 V2000 -9.1295 2.8209 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 -8.1784 3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4353 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 1.4826 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 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -1.1939 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 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -2.5981 0.5000 0.0000 C 0 0 3 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -0.1647 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 -6.3648 -0.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 N 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0590 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 3 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	159059
ChEMBL	CHEMBL608830
ZINC

Physicochemical Properties

Molecular Weight:	374.26
ALogP:	-1.9974
MLogP:	3.33
XLogP:	4.76
# Rotatable Bonds:	15
Polar Surface Area:	73.13
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	27

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