NPASS Natural Product

Natural Product: NPC472544

Natural Product ID:	NPC472544
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H42N2
Standard InCHIKey:	YMEPYIIXGBBSMO-XSGHGYHMSA-N
Standard InCHI:	InChI=1S/C25H42N2/c1-2-4-6-8-13-23-17-16-22-14-9-10-15-24(22)25(23)21-27-20-12-19-26-18-11-7-5-3-1/h5,7-8,13,16-17,22-27H,1-4,6,9-12,14-15,18-21H2/b7-5-,13-8+/t22-,23+,24+,25+/m0/s1
Canonical SMILES:	C1NCC/C=CCCCCC/C=C/[C@H]2[C@@H](CNCC1)[C@@H]1CCCC[C@H]1C=C2
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
NPO33415	neopetrosia cf exigua	Species	Petrosiidae	Eukaryota				PMID[25585025]

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Biological Activity

Activity Type	# Activity
GI50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT371	Cell Line	UO-31	Homo sapiens	GI50	>	20000	nM	22537362
NPT376	Cell Line	A498	Homo sapiens	GI50	>	20000	nM	20547814
NPT399	Cell Line	SF-295	Homo sapiens	GI50	>	20000	nM	23305918

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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 NPC472544 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	3058
0.2-0.3	17273
0.3-0.4	8785
0.4-0.5	1377
0.5-0.6	208
0.6-0.7	25
0.7-0.8	11
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC53276
0.5606	Remote Similarity	NPC17810
0.561	Remote Similarity	NPC476308
0.561	Remote Similarity	NPC139658
0.5632	Remote Similarity	NPC169016

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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 NPC472544 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	701
0.2-0.3	4555
0.3-0.4	3049
0.4-0.5	579
0.5-0.6	123
0.6-0.7	6
0.7-0.8	1
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
0.5606	Remote Similarity	NPD8262	Approved
0.5632	Remote Similarity	NPD785	Approved
0.5638	Remote Similarity	NPD2005	Discontinued
0.5652	Remote Similarity	NPD3727	Discontinued
0.5699	Remote Similarity	NPD5554	Approved

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Structure

NPC472544 OpenBabel07101719252D 27 29 0 0 1 0 0 0 0 0999 V2000 -4.6578 -3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -3.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -2.7350 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 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 -5.3936 1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 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 -4.6578 2.0431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 22 14 1 1 0 0 0 22 24 1 0 0 0 0 23 13 1 1 0 0 0 23 25 1 0 0 0 0 24 15 1 6 0 0 0 24 25 1 0 0 0 0 25 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577064
ZINC

Physicochemical Properties

Molecular Weight:	370.33
ALogP:	-1.3372
MLogP:	3.99
XLogP:	7.541
# Rotatable Bonds:	0
Polar Surface Area:	24.06
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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