NPASS Natural Product

Natural Product: NPC160100

Natural Product ID:	NPC160100
Common Name:	Heliparvifoline
IUPAC Name:
Synonyms:	Haplopine; Heliparvifoline
Molecular Formula:	C13H11NO4
Standard InCHIKey:	LJKPBWHZRNQEMO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3
Canonical SMILES:	COc1c(O)ccc2c1nc1occc1c2OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	TCM_Taiwan*
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	UNPD*
NPO11119	Salta triflora	Species	Polygonaceae	Eukaryota	UNPD*
NPO11130	Dictamni cortex	NA	NA	NA	TCMSP*
NPO1267	Acronychia laurifolia	Species	Rutaceae	Eukaryota	UNPD*
NPO1329	Esenbeckia hartmanii	Species	Rutaceae	Eukaryota	UNPD*
NPO13313	Talipariti tiliaceum	Species	Malvaceae	Eukaryota	UNPD*
NPO14991	Zanthoxylum cuspidatum	Species	Rutaceae	Eukaryota	TCM_Taiwan*
NPO19672	Hosta sieboldiana	Species	Asparagaceae	Eukaryota	UNPD*
NPO20206	Oricia suaveolens	Species	Rutaceae	Eukaryota	PMID[18950230]

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Biological Activity

Activity Type	# Activity
AC50	1
IC50	5
Potency	3

Activity Type	# Activity
Cell Line	2
Individual Protein	5
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	11490	nM	PubChem BioAssay data set
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	>	200	ug/ml	1710653
NPT2629	Individual Protein	FAD-linked sulfhydryl oxidase ALR	Homo sapiens	AC50	=	490	nM	PubChem BioAssay data set
NPT2740	Cell Line	Neutrophils		IC50	=	57320	nM	17822293
NPT4	Individual Protein	Large T antigen	Simian virus 40	IC50		19960	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		2616.9	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	18950230

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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 NPC160100 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	392
0.1-0.2	2199
0.2-0.3	8802
0.3-0.4	3933
0.4-0.5	6860
0.5-0.6	7816
0.6-0.7	749
0.7-0.8	116
0.8-0.85	5
0.85-0.9	7
0.9-0.95	8
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6822	Remote Similarity	NPC193238
0.6822	Remote Similarity	NPC133609
0.6827	Remote Similarity	NPC473186
0.6828	Remote Similarity	NPC45389
0.6831	Remote Similarity	NPC128115

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 NPC160100 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	304
0.1-0.2	716
0.2-0.3	1308
0.3-0.4	1861
0.4-0.5	2801
0.5-0.6	1757
0.6-0.7	383
0.7-0.8	31
0.8-0.85	0
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
0.6345	Remote Similarity	NPD6198	Phase 1
0.6353	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.636	Remote Similarity	NPD5850	Phase 3
0.636	Remote Similarity	NPD4876	Phase 3
0.636	Remote Similarity	NPD4875	Phase 3

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL455007
ZINC

Physicochemical Properties

Molecular Weight:	245.07
ALogP:	-0.718
MLogP:	2.34
XLogP:	1.105
# Rotatable Bonds:	5
Polar Surface Area:	64.72
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	18

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