NPASS Natural Product

Natural Product: NPC68114

Natural Product ID:	NPC68114
Common Name:	Methylphosphonic Acid Diisopropyl Ester
IUPAC Name:	2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
Synonyms:
Molecular Formula:	C7H17O3P
Standard InCHIKey:	WOAFDHWYKSOANX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
Canonical SMILES:	CC(OP(=O)(OC(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
NPO22234	Ficus carica	Species	Moraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Others	5

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	34376.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	12310.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	17228.9	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 NPC68114 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	4880
0.1-0.2	20473
0.2-0.3	4731
0.3-0.4	600
0.4-0.5	171
0.5-0.6	28
0.6-0.7	5
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
0.7857	Intermediate Similarity	NPC120097
0.6774	Remote Similarity	NPC306022
0.6667	Remote Similarity	NPC327597
0.6364	Remote Similarity	NPC266566
0.6364	Remote Similarity	NPC31433
0.6364	Remote Similarity	NPC321170
0.5758	Remote Similarity	NPC290971
0.5676	Remote Similarity	NPC314319
0.5667	Remote Similarity	NPC314978

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC68114 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4342
0.1-0.2	3900
0.2-0.3	633
0.3-0.4	198
0.4-0.5	60
0.5-0.6	18
0.6-0.7	7
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8519	High Similarity	NPD9038	Approved
0.7407	Intermediate Similarity	NPD8559	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD9679	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8219	Approved
0.6897	Remote Similarity	NPD8220	Approved
0.6774	Remote Similarity	NPD8218	Approved
0.6364	Remote Similarity	NPD8237	Approved
0.6061	Remote Similarity	NPD8234	Approved
0.6061	Remote Similarity	NPD8235	Approved
0.6061	Remote Similarity	NPD8236	Phase 1
0.5862	Remote Similarity	NPD7385	Approved
0.5833	Remote Similarity	NPD9208	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8612	Approved
0.5641	Remote Similarity	NPD5799	Discontinued

Structure

External Identifiers

PubChem CID	3073
ChEMBL	CHEMBL1232236
ZINC

Physicochemical Properties

Molecular Weight:	180.09
ALogP:	-0.2208
MLogP:	1.79
XLogP:	1.552
# Rotatable Bonds:	9
Polar Surface Area:	45.34
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	11

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs