NPASS Natural Product

Natural Product: NPC153280

Natural Product ID:	NPC153280
Common Name:	Nitensidine D
IUPAC Name:	2-[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
Synonyms:	Nitensidine D
Molecular Formula:	C11H21N3
Standard InCHIKey:	WDTUVHUDPPUQMN-JXMROGBWSA-N
Standard InCHI:	InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)/b10-7+
Canonical SMILES:	NC(=N)NC/C=C(/CCC=C(C)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
NPO10824	Pterogyne nitens	Species	Fabaceae	Eukaryota				PMID[19159272]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	>	5	ug/ml	18824363
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	5	ug/ml	18824363
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	5	ug/ml	19459645
NPT399	Cell Line	SF-295	Homo sapiens	IC50	>	5	ug/ml	18197605

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 NPC153280 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	173
0.1-0.2	18214
0.2-0.3	10791
0.3-0.4	1397
0.4-0.5	286
0.5-0.6	20
0.6-0.7	2
0.7-0.8	2
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8542	High Similarity	NPC188989
0.8298	Intermediate Similarity	NPC97568
0.8298	Intermediate Similarity	NPC253366
0.8039	Intermediate Similarity	NPC32934
0.7755	Intermediate Similarity	NPC223653
0.7667	Intermediate Similarity	NPC325268
0.6078	Remote Similarity	NPC270319
0.6	Remote Similarity	NPC39250
0.5962	Remote Similarity	NPC240230
0.5897	Remote Similarity	NPC161344
0.5823	Remote Similarity	NPC471867
0.58	Remote Similarity	NPC163099
0.5775	Remote Similarity	NPC472735
0.5676	Remote Similarity	NPC122471

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153280 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	101
0.1-0.2	2551
0.2-0.3	5450
0.3-0.4	909
0.4-0.5	123
0.5-0.6	24
0.6-0.7	1
0.7-0.8	2
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
0.7255	Intermediate Similarity	NPD9675	Approved
0.7255	Intermediate Similarity	NPD9674	Approved
0.6226	Remote Similarity	NPD9458	Approved
0.5882	Remote Similarity	NPD9059	Approved
0.5849	Remote Similarity	NPD1463	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	45269644
ChEMBL	CHEMBL556739
ZINC

Physicochemical Properties

Molecular Weight:	195.17
ALogP:	2.3305
MLogP:	2.34
XLogP:	2.84
# Rotatable Bonds:	10
Polar Surface Area:	61.9
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	14

Download Data

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