NPASS Natural Product

Natural Product: NPC236761

Natural Product ID:	NPC236761
Common Name:	1,3-Propanediol
IUPAC Name:	propane-1,3-diol
Synonyms:	1,3-Propanediol
Molecular Formula:	C3H8O2
Standard InCHIKey:	YPFDHNVEDLHUCE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Canonical SMILES:	OCCCO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota				TCMID*
NPO29553	Hordei fructus germinatus	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	40333.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	81189.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	80476.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	25674.5	nM	PubChem BioAssay data set

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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 NPC236761 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	4923
0.1-0.2	20013
0.2-0.3	4870
0.3-0.4	739
0.4-0.5	209
0.5-0.6	88
0.6-0.7	29
0.7-0.8	13
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC66052
0.5625	Remote Similarity	NPC86412
0.5625	Remote Similarity	NPC168052
0.5625	Remote Similarity	NPC250870
0.5625	Remote Similarity	NPC192065

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC236761 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4777
0.1-0.2	3378
0.2-0.3	647
0.3-0.4	237
0.4-0.5	85
0.5-0.6	25
0.6-0.7	6
0.7-0.8	4
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD9053	Approved
0.5625	Remote Similarity	NPD9051	Approved
0.5625	Remote Similarity	NPD9112	Discontinued
0.5625	Remote Similarity	NPD9052	Approved
0.5714	Remote Similarity	NPD8988	Clinical (unspecified phase)

Showing 1 to 5 of 22 entries

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Structure

External Identifiers

PubChem CID	10442
ChEMBL	CHEMBL379652
ZINC

Physicochemical Properties

Molecular Weight:	76.05
ALogP:	-1.1854
MLogP:	1.57
XLogP:	-0.85
# Rotatable Bonds:	4
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	5

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