NPASS Natural Product

Natural Product: NPC306902

Natural Product ID:	NPC306902
Common Name:	Roemerine
IUPAC Name:
Synonyms:	GNF-Pf-4466
Molecular Formula:	C18H17NO2
Standard InCHIKey:	JCTYWRARKVGOBK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
Canonical SMILES:	CN1CCc2c3C1Cc1ccccc1c3c1c(c2)OCO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	TM-MC*
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	TCM_Taiwan*
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	TM-MC*
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	TCM_Taiwan*
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
AC50	5
EC50	9
IC50	8
Ki	4
Others	3
Potency	35

Activity Type	# Activity
Cell Line	1
Individual Protein	43
Organism	2
Others	16
Protein-Protein Interaction	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		23109.3	nM	PubChem BioAssay data set
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		7079.5	nM	PubChem BioAssay data set
NPT1226	Individual Protein	Caspase-7	Homo sapiens	AC50		1510	nM	PubChem BioAssay data set
NPT1229	Cell Line	Huh-7	Homo sapiens	CC50	=	22310	nM	18579783
NPT1273	Individual Protein	ATP-dependent molecular chaperone HSP82	Candida albicans (strain WO-1) (Yeast)	EC50	>	150000	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT1857	Individual Protein	Dopamine D1 receptor	Rattus norvegicus	Ki	=	324.34	nM	23886690
NPT1857	Individual Protein	Dopamine D1 receptor	Rattus norvegicus	Ki	=	377	nM	23886690
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	Ki	=	83.18	nM	23886690

Showing 1 to 10 of 58 entries

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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 NPC306902 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	252
0.1-0.2	1262
0.2-0.3	4674
0.3-0.4	7975
0.4-0.5	4301
0.5-0.6	9277
0.6-0.7	2447
0.7-0.8	420
0.8-0.85	134
0.85-0.9	90
0.9-0.95	37
0.95-1	20

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Similarity Score	Similarity Level	Natural Product ID
0.8304	Intermediate Similarity	NPC233718
0.8333	Intermediate Similarity	NPC106786
0.8344	Intermediate Similarity	NPC24233
0.8344	Intermediate Similarity	NPC60186
0.8344	Intermediate Similarity	NPC135538

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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 NPC306902 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	202
0.1-0.2	748
0.2-0.3	881
0.3-0.4	1748
0.4-0.5	2745
0.5-0.6	2007
0.6-0.7	658
0.7-0.8	155
0.8-0.85	14
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6911	Remote Similarity	NPD5564	Approved
0.6911	Remote Similarity	NPD7034	Discontinued
0.6914	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD7047	Phase 3

Showing 1 to 5 of 200 entries

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Structure

CID306902 OpenBabel06191716112D 21 25 0 0 1 0 0 0 0 0999 V2000 2.5686 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 2.7240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6007 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 3.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	235224
ChEMBL	CHEMBL36654
ZINC

Physicochemical Properties

Molecular Weight:	279.13
ALogP:	0.092
MLogP:	3.11
XLogP:	3.896
# Rotatable Bonds:	1
Polar Surface Area:	21.7
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	21

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