NPASS Natural Product

Natural Product: NPC219694

Natural Product ID:	NPC219694
Common Name:	2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-Pentaoxapentasilecane
IUPAC Name:	2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane
Synonyms:
Molecular Formula:	C10H30O5Si5
Standard InCHIKey:	XMSXQFUHVRWGNA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3
Canonical SMILES:	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(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
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	1000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	10962.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	76958.8	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 NPC219694 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	19784
0.1-0.2	10737
0.2-0.3	353
0.3-0.4	13
0.4-0.5	0
0.5-0.6	1
0.6-0.7	0
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	NPC188413
0.56	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 NPC219694 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7580
0.1-0.2	1473
0.2-0.3	104
0.3-0.4	2
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	Drug ID	Developmental Stage
0.7368	Intermediate Similarity	NPD9066	Approved
0.6667	Remote Similarity	NPD402	Approved

Structure

External Identifiers

PubChem CID	10913
ChEMBL	CHEMBL1885178
ZINC

Physicochemical Properties

Molecular Weight:	370.09
ALogP:	5.0595
MLogP:	1.46
XLogP:	5.7
# Rotatable Bonds:	10
Polar Surface Area:	46.15
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	20

Download Data

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