NPASS Natural Product

Natural Product: NPC110875

Natural Product ID:	NPC110875
Common Name:	Securinine
IUPAC Name:
Synonyms:	Securinine
Molecular Formula:	C13H15NO2
Standard InCHIKey:	SWZMSZQQJRKFBP-WZRBSPASSA-N
Standard InCHI:	InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
Canonical SMILES:	O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1
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
NPO19434.1	Securinega suffruticosa	Under-species	NA	NA	wood			PMID[18052029]

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Biological Activity

Activity Type	# Activity
IC50	15
Others	10
Potency	37

Activity Type	# Activity
Cell Line	10
Individual Protein	6
Others	46

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1174	Cell Line	A375	Homo sapiens	IC50	=	6100	nM	10.1016/S0960-894X(00)80029-3
NPT1174	Cell Line	A375	Homo sapiens	IC50	=	6100	nM	18077425
NPT137	Cell Line	L1210	Mus musculus	IC50	=	1.9	ug/ml	16913719
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		11883.2	nM	17844994
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		4771.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14960.1	nM	21868221
NPT2	Others	Unspecified		Potency		25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14125.4	nM	8229017
NPT2	Others	Unspecified		Potency		14125.4	nM	19285413
NPT2	Others	Unspecified		Potency		7079.5	nM	22119124

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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 NPC110875 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	68
0.1-0.2	439
0.2-0.3	4123
0.3-0.4	18490
0.4-0.5	6914
0.5-0.6	791
0.6-0.7	56
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC473825
0.56	Remote Similarity	NPC187568
0.56	Remote Similarity	NPC41780
0.5603	Remote Similarity	NPC205176
0.561	Remote Similarity	NPC477553

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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 NPC110875 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	77
0.1-0.2	287
0.2-0.3	1739
0.3-0.4	5077
0.4-0.5	1749
0.5-0.6	228
0.6-0.7	4
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	NPD8451	Approved
0.5662	Remote Similarity	NPD2569	Approved
0.5662	Remote Similarity	NPD2567	Approved
0.5763	Remote Similarity	NPD5239	Approved
0.5763	Remote Similarity	NPD5237	Approved

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Structure

External Identifiers

PubChem CID	442872
ChEMBL	CHEMBL303062
ZINC

Physicochemical Properties

Molecular Weight:	217.11
ALogP:	-0.4271
MLogP:	2.56
XLogP:	1.018
# Rotatable Bonds:	0
Polar Surface Area:	29.54
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	16

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