NPASS Natural Product

Natural Product: NPC305717

Natural Product ID:	NPC305717
Common Name:	Thalichroidine
IUPAC Name:	1-(4-hydroxyphenyl)-2-(1-methylpiperidin-2-yl)ethanone
Synonyms:	Thalichroidine
Molecular Formula:	C14H19NO2
Standard InCHIKey:	DZUIOQIFAIDHJH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H19NO2/c1-15-9-3-2-4-12(15)10-14(17)11-5-7-13(16)8-6-11/h5-8,12,16H,2-4,9-10H2,1H3
Canonical SMILES:	CN1CCCCC1CC(=O)c1ccc(cc1)O
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
NPO12214	Leontice robustum	Species	Berberidaceae	Eukaryota				TCMID*
NPO32603	blue cohosh	Species	NA	NA	Rhizomes			PMID[10543898]

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	30.8	%	10543898
NPT2	Others	Unspecified	Activity	=	29.5	%	10543898
NPT2	Others	Unspecified	Activity	=	29.2	%	10543898

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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 NPC305717 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	119
0.1-0.2	736
0.2-0.3	2919
0.3-0.4	8296
0.4-0.5	4645
0.5-0.6	8800
0.6-0.7	5017
0.7-0.8	343
0.8-0.85	14
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
0.7254	Intermediate Similarity	NPC470441
0.7258	Intermediate Similarity	NPC178902
0.7258	Intermediate Similarity	NPC68269
0.7258	Intermediate Similarity	NPC135784
0.7259	Intermediate Similarity	NPC196976

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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 NPC305717 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	508
0.2-0.3	928
0.3-0.4	1678
0.4-0.5	2556
0.5-0.6	2333
0.6-0.7	944
0.7-0.8	92
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6809	Remote Similarity	NPD1470	Approved
0.681	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.681	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3640	Phase 3
0.6818	Remote Similarity	NPD7427	Discontinued

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Structure

External Identifiers

PubChem CID	10489834
ChEMBL	CHEMBL451122
ZINC

Physicochemical Properties

Molecular Weight:	233.14
ALogP:	-1.4766
MLogP:	2.67
XLogP:	1.919
# Rotatable Bonds:	5
Polar Surface Area:	40.54
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

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