NPASS Natural Product

Natural Product: NPC243106

Natural Product ID:	NPC243106
Common Name:	Clavatadine D
IUPAC Name:	7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6,9-triene-3-carboxamide
Synonyms:	Clavatadine D
Molecular Formula:	C15H19Br2N5O3
Standard InCHIKey:	OTXDUXAJSDNSCU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H19Br2N5O3/c16-9-6-15(7-10(17)12(9)23)8-11(22-25-15)13(24)20-4-2-1-3-5-21-14(18)19/h6-7H,1-5,8H2,(H,20,24)(H4,18,19,21)
Canonical SMILES:	O=C(C1=NOC2(C1)C=C(Br)C(=O)C(=C2)Br)NCCCCCNC(=N)N
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
NPO13261	Suberea clavata	Species	Aplysinellidae	Eukaryota		Australia		PMID[19379003]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4655	Individual Protein	Coagulation factor IX	Homo sapiens	Inhibition	<	5	%	18053715
NPT4197	Individual Protein	Coagulation factor XI	Homo sapiens	Inhibition	=	30	%	18053715

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 NPC243106 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	82
0.1-0.2	4684
0.2-0.3	20209
0.3-0.4	5383
0.4-0.5	494
0.5-0.6	18
0.6-0.7	15
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC45830
0.7273	Intermediate Similarity	NPC145149
0.7213	Intermediate Similarity	NPC260270
0.7132	Intermediate Similarity	NPC289324
0.6772	Remote Similarity	NPC470892
0.6772	Remote Similarity	NPC172626
0.6718	Remote Similarity	NPC181086
0.6718	Remote Similarity	NPC304257
0.6617	Remote Similarity	NPC81079
0.6378	Remote Similarity	NPC313173
0.6349	Remote Similarity	NPC66855
0.6324	Remote Similarity	NPC202166
0.6324	Remote Similarity	NPC300912
0.6324	Remote Similarity	NPC473262
0.6324	Remote Similarity	NPC473261
0.6279	Remote Similarity	NPC158672
0.6279	Remote Similarity	NPC1702
0.6136	Remote Similarity	NPC477220
0.6056	Remote Similarity	NPC130714
0.5912	Remote Similarity	NPC473683
0.5704	Remote Similarity	NPC470886
0.5625	Remote Similarity	NPC477121

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC243106 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	88
0.1-0.2	492
0.2-0.3	5314
0.3-0.4	3034
0.4-0.5	228
0.5-0.6	5
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

NPC243106 OpenBabel07101719162D 25 26 0 0 1 0 0 0 0 0999 V2000 -3.3784 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -4.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -5.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7796 2.0933 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.9067 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.1754 -6.6995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5931 -7.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -2.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 -5.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -3.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 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 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44139244
ChEMBL	CHEMBL550969
ZINC

Physicochemical Properties

Molecular Weight:	474.99
ALogP:	-0.8777
MLogP:	2.01
XLogP:	2.241
# Rotatable Bonds:	12
Polar Surface Area:	129.66
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	25

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