NPASS Natural Product

Natural Product: NPC252603

Natural Product ID:	NPC252603
Common Name:	Theophylline
IUPAC Name:	1,3-dimethyl-7H-purine-2,6-dione
Synonyms:	Accurbron; Aerolate; Aerolate Iii; Aerolate Jr; Aerolate Sr; Aquaphyllin; Bronkodyl; Dimethylxanthine; Duraphyl; Elixicon; Elixomin; Elixophyllin; Elixophyllin Sr; Labid; Lanophyllin; Lasma; Nuelin; Nuelin SA; Nuelin SA-250; Pro-Vent; Quibron; Quibron-T; Quibron-T/Sr; Respbid; Slo-Bid; Slo-Phyllin; Somophyllin-Crt; Somophyllin-T; Sustaire; T-Phyl; Theo-24; Theo-Dur; Theobid; Theobid Jr.; Theochron; Theocin; Theoclear L.A.-130; Theoclear L.A.-260; Theoclear-100; Theoclear-200; Theoclear-80; Theograd; Theolair; Theolair-Sr; Theolixir; Theophyl; Theophyl-225; Theophyl-Sr; Theophylline; Theophylline-Sr; Theovent; Uni-Dur; Uniphyl; Uniphyllin Continus
Molecular Formula:	C7H8N4O2
Standard InCHIKey:	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Canonical SMILES:	Cn1c(=O)n(C)c2c(c1=O)nc[nH]2
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	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[17684518]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[15537072]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood serum	PMID[25518943]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[17717520]
NPO2073	Ancistrocladus korupensis	Species	Ancistrocladaceae	Eukaryota		TCMID*
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota		DOI[10.1016/S0031-9422(99)00119-3]
NPO319	Citrus limon	Species	Rutaceae	Eukaryota		DOI[10.1016/S0031-9422(99)00119-3]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
AC50	1
EC50	4
ED50	20
GI50	52
IC50	58
Kd	3
Ki	173
LD50	1
MIC	1
Others	97
Potency	47

Activity Type	# Activity
Cell Line	60
Individual Protein	199
Organism	58
Others	89
Protein Family	50
Subcellular	1

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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		1258.9	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		42163.2	nM	PubChem BioAssay data set
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		37933	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT1149	Individual Protein	Phospholipase A-2-activating protein	Homo sapiens	IC50	>	5000	nM	20031422
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	700	nM	2258897
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	9700	nM	1501234

Showing 1 to 10 of 455 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 NPC252603 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	10820
0.1-0.2	15855
0.2-0.3	2663
0.3-0.4	1180
0.4-0.5	216
0.5-0.6	111
0.6-0.7	24
0.7-0.8	9
0.8-0.85	4
0.85-0.9	3
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5629	Remote Similarity	NPC129756
0.5667	Remote Similarity	NPC33996
0.5685	Remote Similarity	NPC235501
0.5695	Remote Similarity	NPC286696
0.5695	Remote Similarity	NPC317821

Showing 1 to 5 of 64 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 NPC252603 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	666
0.1-0.2	3451
0.2-0.3	2815
0.3-0.4	1537
0.4-0.5	480
0.5-0.6	151
0.6-0.7	27
0.7-0.8	14
0.8-0.85	10
0.85-0.9	3
0.9-0.95	2
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.561	Remote Similarity	NPD3130	Discontinued
0.5615	Remote Similarity	NPD1506	Discontinued
0.5621	Remote Similarity	NPD1451	Approved
0.5625	Remote Similarity	NPD515	Phase 1
0.5654	Remote Similarity	NPD4395	Phase 1

Showing 1 to 5 of 103 entries

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Structure

External Identifiers

PubChem CID	2153
ChEMBL	CHEMBL190
ZINC

Physicochemical Properties

Molecular Weight:	180.06
ALogP:	-0.967
MLogP:	1.57
XLogP:	-0.864
# Rotatable Bonds:	2
Polar Surface Area:	69.3
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	13

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