NPASS Natural Product

Natural Product: NPC155847

Natural Product ID:	NPC155847
Common Name:	Hordenine
IUPAC Name:	4-[2-(dimethylamino)ethyl]phenol
Synonyms:	Hordenine
Molecular Formula:	C10H15NO
Standard InCHIKey:	KUBCEEMXQZUPDQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
Canonical SMILES:	CN(CCc1ccc(cc1)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10319	Calycodendron milnei	NA	NA	NA	UNPD*
NPO1199	Herba aconiti navicularis	NA	NA	NA	TCMID*
NPO12711	Ligularia altaica	Species	Asteraceae	Eukaryota	UNPD*
NPO13480	Stereocaulon dactylophyllum	Species	Stereocaulaceae	Eukaryota	UNPD*
NPO13784	Dalbergia candenatensis	Species	Fabaceae	Eukaryota	UNPD*
NPO13997	Senecio subrubriflorus	Species	Asteraceae	Eukaryota	UNPD*
NPO14446	Selaginella doederleinii	Species	Selaginellaceae	Eukaryota	TCMID*
NPO14498	Angelica cartilaginomarginata	Species	Apiaceae	Eukaryota	UNPD*
NPO17417	Selaginella doederleinii hieron	Species	Selaginellaceae	Eukaryota	TCMSP*
NPO17479	Aconitum tanguticum	Species	Ranunculaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
AC50	3
ED50	1
Others	1
Potency	6

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Organism	1
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT179	Cell Line	A2780	Homo sapiens	Activity	=	39	%	15974629
NPT2	Others	Unspecified		Potency		47.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13324.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		0.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6007	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		5011.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		8912.5	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 NPC155847 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	89
0.1-0.2	1172
0.2-0.3	5596
0.3-0.4	7805
0.4-0.5	6341
0.5-0.6	7366
0.6-0.7	2003
0.7-0.8	451
0.8-0.85	47
0.85-0.9	16
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7455	Intermediate Similarity	NPC186469
0.7458	Intermediate Similarity	NPC318357
0.7476	Intermediate Similarity	NPC29373
0.7477	Intermediate Similarity	NPC7686
0.7477	Intermediate Similarity	NPC472585

Showing 1 to 5 of 200 entries

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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 NPC155847 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	101
0.1-0.2	639
0.2-0.3	1109
0.3-0.4	1987
0.4-0.5	2574
0.5-0.6	1842
0.6-0.7	713
0.7-0.8	163
0.8-0.85	25
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6992	Remote Similarity	NPD1421	Approved
0.6992	Remote Similarity	NPD1420	Approved
0.6992	Remote Similarity	NPD2428	Approved
0.6992	Remote Similarity	NPD2429	Approved
0.7	Intermediate Similarity	NPD6830	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	68313
ChEMBL	CHEMBL505789
ZINC

Physicochemical Properties

Molecular Weight:	165.12
ALogP:	0.0247
MLogP:	2.34
XLogP:	1.733
# Rotatable Bonds:	6
Polar Surface Area:	23.47
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	12

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