NPASS Natural Product

Natural Product: NPC161344

Natural Product ID:	NPC161344
Common Name:	Agelasidine C
IUPAC Name:	2-[2-[(2E,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]sulfonylethyl]guanidine
Synonyms:	Agelasidine C
Molecular Formula:	C23H41N3O2S
Standard InCHIKey:	ZKAIIIOGWKNEAA-DEWOAGJPSA-N
Standard InCHI:	InChI=1S/C23H41N3O2S/c1-18(12-14-23(5)20(3)10-7-11-21(23)4)8-6-9-19(2)13-16-29(27,28)17-15-26-22(24)25/h8,10,13,21H,6-7,9,11-12,14-17H2,1-5H3,(H4,24,25,26)/b18-8+,19-13+/t21-,23-/m1/s1
Canonical SMILES:	NC(=N)NCCS(=O)(=O)C/C=C(/CC/C=C(/CC[C@@]1(C)[C@H](C)CCC=C1C)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
NPO33334	agelas sponges	Species	Agelasidae	Eukaryota		Indonesia		PMID[20061160]

Biological Activity

Activity Type	# Activity
MIC	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1864	Cell Line	L5178Y	Mus musculus	GI	=	37.4	%	18474583
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	5900	nM	19228000

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 NPC161344 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	102
0.1-0.2	4729
0.2-0.3	17429
0.3-0.4	7644
0.4-0.5	928
0.5-0.6	56
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6146	Remote Similarity	NPC471867
0.5897	Remote Similarity	NPC153280
0.5882	Remote Similarity	NPC472544
0.5789	Remote Similarity	NPC57599
0.5729	Remote Similarity	NPC12035
0.5726	Remote Similarity	NPC477121
0.567	Remote Similarity	NPC329782
0.567	Remote Similarity	NPC118329
0.567	Remote Similarity	NPC152039
0.5647	Remote Similarity	NPC311809
0.5625	Remote Similarity	NPC211322
0.5612	Remote Similarity	NPC472312
0.5612	Remote Similarity	NPC471868
0.56	Remote Similarity	NPC24733

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC161344 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	772
0.2-0.3	5567
0.3-0.4	2435
0.4-0.5	273
0.5-0.6	7
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC161344 OpenBabel07101719252D 29 29 0 0 1 0 0 0 0 0999 V2000 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 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 1.0000 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 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -0.9659 0.0000 C 0 0 2 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 6.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 1 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 5 1 1 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6438666
ChEMBL	CHEMBL598329
ZINC

Physicochemical Properties

Molecular Weight:	423.29
ALogP:	3.2423
MLogP:	3.33
XLogP:	6.329
# Rotatable Bonds:	18
Polar Surface Area:	104.42
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	29

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