NPASS Natural Product

Natural Product: NPC120097

Natural Product ID:	NPC120097
Common Name:	Tributyl Phosphate
IUPAC Name:	tributyl phosphate
Synonyms:
Molecular Formula:	C12H27O4P
Standard InCHIKey:	STCOOQWBFONSKY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Canonical SMILES:	CCCCOP(=O)(OCCCC)OCCCC
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
NPO19689	Radix cirsii japonici	Species	Lymnaeidae	Eukaryota				TCMSP*
NPO21765	Isodon henryi	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	18

Activity Type	# Activity
Individual Protein	3
Others	15

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1949.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8593.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		34212.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30233.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19238.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		53763.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		67683.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2433.7	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 NPC120097 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	2816
0.1-0.2	20653
0.2-0.3	6427
0.3-0.4	738
0.4-0.5	216
0.5-0.6	32
0.6-0.7	6
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	NPC68114
0.6667	Remote Similarity	NPC327597
0.6571	Remote Similarity	NPC314319
0.6389	Remote Similarity	NPC315093
0.6296	Remote Similarity	NPC61373
0.625	Remote Similarity	NPC290971
0.6	Remote Similarity	NPC317545
0.5946	Remote Similarity	NPC314888
0.5882	Remote Similarity	NPC266566
0.5882	Remote Similarity	NPC321170
0.5882	Remote Similarity	NPC31433
0.5758	Remote Similarity	NPC306022
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 NPC120097 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3347
0.1-0.2	4712
0.2-0.3	766
0.3-0.4	242
0.4-0.5	60
0.5-0.6	27
0.6-0.7	4
0.7-0.8	2
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
0.8077	Intermediate Similarity	NPD8559	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD9679	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD9038	Approved
0.6944	Remote Similarity	NPD5799	Discontinued
0.6333	Remote Similarity	NPD8219	Approved
0.6333	Remote Similarity	NPD8220	Approved
0.6286	Remote Similarity	NPD9208	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD8237	Approved
0.5862	Remote Similarity	NPD7385	Approved
0.5833	Remote Similarity	NPD8612	Approved
0.5789	Remote Similarity	NPD9464	Approved
0.5789	Remote Similarity	NPD9680	Approved
0.5789	Remote Similarity	NPD9681	Approved
0.5758	Remote Similarity	NPD8218	Approved
0.5682	Remote Similarity	NPD4840	Approved
0.5625	Remote Similarity	NPD7360	Approved

Structure

External Identifiers

PubChem CID	31357
ChEMBL	CHEMBL1371096
ZINC

Physicochemical Properties

Molecular Weight:	266.16
ALogP:	-1.638
MLogP:	2.23
XLogP:	3.36
# Rotatable Bonds:	15
Polar Surface Area:	54.57
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	17

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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