NPASS Natural Product

Natural Product: NPC231129

Natural Product ID:	NPC231129
Common Name:	Neopetrosiamine A
IUPAC Name:
Synonyms:
Molecular Formula:	C30H52N2
Standard InCHIKey:	VDKGIMKVQUXITF-MYWASIGGSA-N
Standard InCHI:	InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h1-4,27-30H,5-26H2/b3-1-,4-2-/t27-,28+,29+,30-/m1/s1
Canonical SMILES:	C1=CCCCC[C@H]2CN3CCCC/C=CCCCC[C@H]4CN(CCCC1)CC[C@H]4[C@@H](C2)C3
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
NPO22865	Neopetrosia proxima	Species	Petrosiidae	Eukaryota		Caribbean sea		PMID[20727745]

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Biological Activity

Activity Type	# Activity
IC50	5
MIC	1

Activity Type	# Activity
Cell Line	4
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	42.4	ug/ml	19874044
NPT375	Cell Line	Malme-3M	Homo sapiens	IC50	=	1500	nM	15921418
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	2000	nM	15921418
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2300	nM	19874044
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	7.5	ug/ml	15921418
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	3500	nM	15921418

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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 NPC231129 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	128
0.1-0.2	3025
0.2-0.3	17840
0.3-0.4	8545
0.4-0.5	1134
0.5-0.6	180
0.6-0.7	31
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC476679
0.5625	Remote Similarity	NPC244256
0.5625	Remote Similarity	NPC86452
0.5645	Remote Similarity	NPC323445
0.5647	Remote Similarity	NPC147513

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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 NPC231129 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	772
0.2-0.3	4893
0.3-0.4	2660
0.4-0.5	586
0.5-0.6	100
0.6-0.7	8
0.7-0.8	0
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
0.5625	Remote Similarity	NPD4147	Approved
0.5625	Remote Similarity	NPD4144	Approved
0.5632	Remote Similarity	NPD5675	Discontinued
0.5732	Remote Similarity	NPD3035	Approved
0.5765	Remote Similarity	NPD4406	Approved

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Structure

NPC231129 OpenBabel07101719512D 32 35 0 0 1 0 0 0 0 0999 V2000 -2.8583 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 1.8093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7850 0.4532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1918 0.6030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5699 -0.9064 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9832 0.9265 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 17 1 1 0 0 0 28 18 1 6 0 0 0 28 30 1 0 0 0 0 29 23 1 1 0 0 0 29 30 1 0 0 0 0 30 19 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	49765082
ChEMBL	CHEMBL1258043
ZINC

Physicochemical Properties

Molecular Weight:	440.41
ALogP:	-1.1888
MLogP:	4.54
XLogP:	8.664
# Rotatable Bonds:	0
Polar Surface Area:	6.48
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	32

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