NPASS Natural Product

Natural Product: NPC188413

Natural Product ID:	NPC188413
Common Name:	2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-Trioxatrisilinane
IUPAC Name:	2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane
Synonyms:
Molecular Formula:	C6H18O3Si3
Standard InCHIKey:	HTDJPCNNEPUOOQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3
Canonical SMILES:	C[Si]1(C)O[Si](C)(C)O[Si](O1)(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
NPO17266	Hedychium yunnanense	Species	Zingiberaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	1
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	489.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54947.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30899.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	8.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21875.1	nM	PubChem BioAssay data set

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 NPC188413 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	21013
0.1-0.2	9555
0.2-0.3	316
0.3-0.4	3
0.4-0.5	0
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7143	Intermediate Similarity	NPC219694
0.6087	Remote Similarity	NPC217229

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC188413 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7690
0.1-0.2	1399
0.2-0.3	69
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8235	Intermediate Similarity	NPD9066	Approved
0.6522	Remote Similarity	NPD402	Approved

Structure

External Identifiers

PubChem CID	10914
ChEMBL	CHEMBL3182063
ZINC

Physicochemical Properties

Molecular Weight:	222.06
ALogP:	3.0357
MLogP:	1.46
XLogP:	3.42
# Rotatable Bonds:	6
Polar Surface Area:	27.69
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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