NPASS Natural Product

Natural Product: NPC14223

Natural Product ID:	NPC14223
Common Name:	1-Methylpyrrole
IUPAC Name:	1-methylpyrrole
Synonyms:
Molecular Formula:	C5H7N
Standard InCHIKey:	OXHNLMTVIGZXSG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
Canonical SMILES:	Cn1cccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO17691	Santalum album	Species	Santalaceae	Eukaryota		TCMSP*
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]

Biological Activity

Activity Type	# Activity
Potency	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		54482.7	nM	PubChem BioAssay data set

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 NPC14223 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	3923
0.1-0.2	20801
0.2-0.3	3191
0.3-0.4	1591
0.4-0.5	1026
0.5-0.6	300
0.6-0.7	49
0.7-0.8	7
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8778	High Similarity	NPC196580
0.76	Intermediate Similarity	NPC83987
0.7333	Intermediate Similarity	NPC231655
0.7333	Intermediate Similarity	NPC76540
0.713	Intermediate Similarity	NPC27802
0.7043	Intermediate Similarity	NPC182570
0.7043	Intermediate Similarity	NPC265605
0.7043	Intermediate Similarity	NPC48564
0.6937	Remote Similarity	NPC473901
0.6847	Remote Similarity	NPC235843
0.6842	Remote Similarity	NPC471402
0.6842	Remote Similarity	NPC297486
0.6842	Remote Similarity	NPC240136
0.6721	Remote Similarity	NPC71236
0.6667	Remote Similarity	NPC84268
0.6583	Remote Similarity	NPC27740
0.6581	Remote Similarity	NPC11863
0.6496	Remote Similarity	NPC91958
0.6496	Remote Similarity	NPC143603
0.6446	Remote Similarity	NPC476322
0.6417	Remote Similarity	NPC56856
0.6364	Remote Similarity	NPC290094
0.6357	Remote Similarity	NPC150259
0.6357	Remote Similarity	NPC472288
0.6262	Remote Similarity	NPC213774
0.6231	Remote Similarity	NPC65408
0.623	Remote Similarity	NPC46358
0.622	Remote Similarity	NPC82295
0.621	Remote Similarity	NPC202957
0.621	Remote Similarity	NPC169625
0.6202	Remote Similarity	NPC291517
0.619	Remote Similarity	NPC476131
0.6172	Remote Similarity	NPC194541
0.616	Remote Similarity	NPC471313
0.616	Remote Similarity	NPC212125
0.616	Remote Similarity	NPC471311
0.6154	Remote Similarity	NPC261195
0.6154	Remote Similarity	NPC29886
0.6148	Remote Similarity	NPC329825
0.6142	Remote Similarity	NPC69914
0.6136	Remote Similarity	NPC110126
0.6136	Remote Similarity	NPC73767
0.6129	Remote Similarity	NPC151489
0.6129	Remote Similarity	NPC245244
0.6129	Remote Similarity	NPC146373
0.6129	Remote Similarity	NPC166424
0.6111	Remote Similarity	NPC89490
0.6107	Remote Similarity	NPC84911
0.608	Remote Similarity	NPC135488
0.6077	Remote Similarity	NPC23215
0.6063	Remote Similarity	NPC329896
0.6063	Remote Similarity	NPC475105
0.6063	Remote Similarity	NPC475090
0.6061	Remote Similarity	NPC104049
0.6032	Remote Similarity	NPC165370
0.6032	Remote Similarity	NPC306397
0.6031	Remote Similarity	NPC96102
0.5985	Remote Similarity	NPC105127
0.5984	Remote Similarity	NPC313823
0.5984	Remote Similarity	NPC471589
0.597	Remote Similarity	NPC469767
0.597	Remote Similarity	NPC469768
0.597	Remote Similarity	NPC469761
0.597	Remote Similarity	NPC469779
0.597	Remote Similarity	NPC469783
0.597	Remote Similarity	NPC469784
0.597	Remote Similarity	NPC469780
0.5969	Remote Similarity	NPC324611
0.5969	Remote Similarity	NPC471322
0.5941	Remote Similarity	NPC76536
0.5926	Remote Similarity	NPC469766
0.5926	Remote Similarity	NPC197068
0.5922	Remote Similarity	NPC326364
0.5917	Remote Similarity	NPC476566
0.5891	Remote Similarity	NPC315320
0.5891	Remote Similarity	NPC282398
0.5882	Remote Similarity	NPC190296
0.5865	Remote Similarity	NPC251722
0.5865	Remote Similarity	NPC314102
0.5857	Remote Similarity	NPC40070
0.5854	Remote Similarity	NPC117928
0.5852	Remote Similarity	NPC230002
0.5852	Remote Similarity	NPC279081
0.5846	Remote Similarity	NPC256893
0.5846	Remote Similarity	NPC174421
0.5846	Remote Similarity	NPC101165
0.5825	Remote Similarity	NPC277608
0.5825	Remote Similarity	NPC262236
0.5816	Remote Similarity	NPC472260
0.5809	Remote Similarity	NPC476454
0.5802	Remote Similarity	NPC322488
0.5802	Remote Similarity	NPC330326
0.5797	Remote Similarity	NPC314372
0.5797	Remote Similarity	NPC285731
0.5789	Remote Similarity	NPC100312
0.5778	Remote Similarity	NPC32002
0.5778	Remote Similarity	NPC316811
0.5778	Remote Similarity	NPC315348
0.5746	Remote Similarity	NPC471312
0.5729	Remote Similarity	NPC270637
0.5725	Remote Similarity	NPC159630
0.5725	Remote Similarity	NPC230085
0.5714	Remote Similarity	NPC470111
0.5714	Remote Similarity	NPC471957
0.5714	Remote Similarity	NPC179787
0.5714	Remote Similarity	NPC201380
0.5704	Remote Similarity	NPC470233
0.5688	Remote Similarity	NPC476128
0.5683	Remote Similarity	NPC159856
0.5674	Remote Similarity	NPC321911
0.5672	Remote Similarity	NPC328029
0.5672	Remote Similarity	NPC29702
0.5664	Remote Similarity	NPC200214
0.5655	Remote Similarity	NPC129721
0.5643	Remote Similarity	NPC316069
0.5643	Remote Similarity	NPC288838
0.5643	Remote Similarity	NPC143872
0.5643	Remote Similarity	NPC63545
0.5634	Remote Similarity	NPC24678
0.5634	Remote Similarity	NPC53947
0.5634	Remote Similarity	NPC105818
0.563	Remote Similarity	NPC114310
0.5625	Remote Similarity	NPC204104
0.5625	Remote Similarity	NPC187191
0.5625	Remote Similarity	NPC326248
0.5625	Remote Similarity	NPC34844
0.5616	Remote Similarity	NPC477591
0.5615	Remote Similarity	NPC287895
0.5603	Remote Similarity	NPC469811
0.5603	Remote Similarity	NPC477974

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC14223 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	463
0.1-0.2	2004
0.2-0.3	2862
0.3-0.4	2333
0.4-0.5	1194
0.5-0.6	262
0.6-0.7	36
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7333	Intermediate Similarity	NPD9098	Phase 3
0.7333	Intermediate Similarity	NPD9099	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD4823	Approved
0.7315	Intermediate Similarity	NPD4824	Approved
0.7043	Intermediate Similarity	NPD271	Approved
0.7043	Intermediate Similarity	NPD268	Approved
0.7043	Intermediate Similarity	NPD270	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD9598	Discontinued
0.6814	Remote Similarity	NPD269	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD1031	Discontinued
0.6696	Remote Similarity	NPD9392	Approved
0.6696	Remote Similarity	NPD9396	Approved
0.6667	Remote Similarity	NPD60	Approved
0.6552	Remote Similarity	NPD8840	Approved
0.6532	Remote Similarity	NPD3475	Approved
0.6532	Remote Similarity	NPD3476	Approved
0.6417	Remote Similarity	NPD748	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD803	Phase 1
0.6311	Remote Similarity	NPD9357	Approved
0.629	Remote Similarity	NPD2118	Approved
0.629	Remote Similarity	NPD2119	Approved
0.6279	Remote Similarity	NPD206	Clinical (unspecified phase)
0.626	Remote Similarity	NPD174	Discontinued
0.6231	Remote Similarity	NPD200	Phase 2
0.6231	Remote Similarity	NPD201	Phase 2
0.621	Remote Similarity	NPD9583	Approved
0.616	Remote Similarity	NPD9284	Approved
0.6124	Remote Similarity	NPD4029	Approved
0.6124	Remote Similarity	NPD4030	Approved
0.6124	Remote Similarity	NPD4028	Approved
0.6047	Remote Similarity	NPD1993	Approved
0.6047	Remote Similarity	NPD1994	Approved
0.6047	Remote Similarity	NPD1995	Approved
0.6032	Remote Similarity	NPD9080	Approved
0.6032	Remote Similarity	NPD992	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD991	Phase 2
0.6032	Remote Similarity	NPD1598	Discontinued
0.6031	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6022	Remote Similarity	NPD8625	Phase 3
0.6016	Remote Similarity	NPD715	Phase 3
0.6015	Remote Similarity	NPD786	Approved
0.6	Remote Similarity	NPD3942	Approved
0.6	Remote Similarity	NPD3944	Approved
0.5984	Remote Similarity	NPD1095	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD809	Discontinued
0.5954	Remote Similarity	NPD272	Approved
0.5954	Remote Similarity	NPD2142	Approved
0.5954	Remote Similarity	NPD2140	Approved
0.5954	Remote Similarity	NPD2141	Approved
0.5942	Remote Similarity	NPD4547	Phase 3
0.5938	Remote Similarity	NPD9305	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD3654	Approved
0.5923	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD490	Clinical (unspecified phase)
0.5896	Remote Similarity	NPD768	Clinical (unspecified phase)
0.5896	Remote Similarity	NPD4804	Approved
0.5891	Remote Similarity	NPD9206	Approved
0.5891	Remote Similarity	NPD9207	Approved
0.5882	Remote Similarity	NPD2006	Phase 2
0.5846	Remote Similarity	NPD9726	Discontinued
0.5839	Remote Similarity	NPD649	Clinical (unspecified phase)
0.5827	Remote Similarity	NPD2089	Clinical (unspecified phase)
0.5809	Remote Similarity	NPD1722	Approved
0.5809	Remote Similarity	NPD4805	Approved
0.5802	Remote Similarity	NPD9100	Approved
0.5797	Remote Similarity	NPD1365	Approved
0.5797	Remote Similarity	NPD1364	Approved
0.5797	Remote Similarity	NPD1366	Approved
0.5789	Remote Similarity	NPD792	Discontinued
0.5786	Remote Similarity	NPD3100	Discontinued
0.578	Remote Similarity	NPD9472	Phase 3
0.5778	Remote Similarity	NPD2069	Approved
0.5778	Remote Similarity	NPD2075	Approved
0.5778	Remote Similarity	NPD2068	Approved
0.5778	Remote Similarity	NPD2073	Approved
0.5778	Remote Similarity	NPD2071	Approved
0.5778	Remote Similarity	NPD2070	Approved
0.5778	Remote Similarity	NPD2074	Approved
0.5778	Remote Similarity	NPD2072	Approved
0.5758	Remote Similarity	NPD3385	Approved
0.5735	Remote Similarity	NPD165	Phase 2
0.5735	Remote Similarity	NPD2222	Discontinued
0.5734	Remote Similarity	NPD4436	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD1380	Discovery
0.5694	Remote Similarity	NPD2580	Discontinued
0.5694	Remote Similarity	NPD473	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD2430	Phase 2
0.5662	Remote Similarity	NPD945	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD3717	Discontinued
0.5645	Remote Similarity	NPD306	Approved
0.5634	Remote Similarity	NPD2172	Phase 1
0.563	Remote Similarity	NPD9506	Approved
0.562	Remote Similarity	NPD9599	Approved
0.562	Remote Similarity	NPD1649	Discontinued
0.562	Remote Similarity	NPD1395	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	7304
ChEMBL	CHEMBL1234459
ZINC

Physicochemical Properties

Molecular Weight:	81.06
ALogP:	0.1155
MLogP:	1.9
XLogP:	1.061
# Rotatable Bonds:	1
Polar Surface Area:	4.93
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs