NPASS Natural Product

Natural Product: NPC196580

Natural Product ID:	NPC196580
Common Name:	Pyrrole
IUPAC Name:	1H-pyrrole
Synonyms:	1H-Pyrrole
Molecular Formula:	C4H5N
Standard InCHIKey:	KAESVJOAVNADME-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
Canonical SMILES:	c1ccc[nH]1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO29585	Pseudostellariae radix	NA	NA	NA		TCMSP*
NPO17691	Santalum album	Species	Santalaceae	Eukaryota		TCMSP*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT300	Individual Protein	Thromboxane-A synthase	Homo sapiens	Inhibition	=	-0.8	%	7199089

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 NPC196580 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	6343
0.1-0.2	18724
0.2-0.3	2955
0.3-0.4	1408
0.4-0.5	961
0.5-0.6	395
0.6-0.7	99
0.7-0.8	3
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	NPC14223
0.7238	Intermediate Similarity	NPC83987
0.7016	Intermediate Similarity	NPC82295
0.7	Intermediate Similarity	NPC27740
0.696	Remote Similarity	NPC194541
0.685	Remote Similarity	NPC291517
0.685	Remote Similarity	NPC23215
0.6847	Remote Similarity	NPC76540
0.6847	Remote Similarity	NPC231655
0.681	Remote Similarity	NPC84268
0.6797	Remote Similarity	NPC261195
0.6797	Remote Similarity	NPC29886
0.6797	Remote Similarity	NPC96102
0.6744	Remote Similarity	NPC84911
0.6744	Remote Similarity	NPC105127
0.6692	Remote Similarity	NPC104049
0.6667	Remote Similarity	NPC27802
0.6641	Remote Similarity	NPC73767
0.6641	Remote Similarity	NPC110126
0.6591	Remote Similarity	NPC230002
0.6591	Remote Similarity	NPC469783
0.6591	Remote Similarity	NPC469768
0.6591	Remote Similarity	NPC469780
0.6591	Remote Similarity	NPC469767
0.6591	Remote Similarity	NPC469779
0.6591	Remote Similarity	NPC469761
0.6591	Remote Similarity	NPC469784
0.6591	Remote Similarity	NPC279081
0.6552	Remote Similarity	NPC235843
0.6541	Remote Similarity	NPC197068
0.6541	Remote Similarity	NPC469766
0.6532	Remote Similarity	NPC245244
0.6532	Remote Similarity	NPC166424
0.6532	Remote Similarity	NPC146373
0.6529	Remote Similarity	NPC117928
0.6496	Remote Similarity	NPC473901
0.6493	Remote Similarity	NPC190296
0.6475	Remote Similarity	NPC265605
0.6475	Remote Similarity	NPC48564
0.6475	Remote Similarity	NPC182570
0.6397	Remote Similarity	NPC159856
0.6397	Remote Similarity	NPC314372
0.635	Remote Similarity	NPC143872
0.635	Remote Similarity	NPC288838
0.635	Remote Similarity	NPC316069
0.6304	Remote Similarity	NPC469811
0.6304	Remote Similarity	NPC471957
0.6281	Remote Similarity	NPC471402
0.6281	Remote Similarity	NPC240136
0.6281	Remote Similarity	NPC297486
0.6259	Remote Similarity	NPC321911
0.625	Remote Similarity	NPC89490
0.6232	Remote Similarity	NPC63545
0.623	Remote Similarity	NPC91958
0.623	Remote Similarity	NPC143603
0.6214	Remote Similarity	NPC105818
0.6214	Remote Similarity	NPC24678
0.6214	Remote Similarity	NPC53947
0.6202	Remote Similarity	NPC475090
0.6202	Remote Similarity	NPC329896
0.6202	Remote Similarity	NPC475105
0.6198	Remote Similarity	NPC291389
0.6187	Remote Similarity	NPC179787
0.6187	Remote Similarity	NPC201380
0.6179	Remote Similarity	NPC11863
0.6176	Remote Similarity	NPC476454
0.617	Remote Similarity	NPC470823
0.617	Remote Similarity	NPC216713
0.6136	Remote Similarity	NPC62151
0.6127	Remote Similarity	NPC141926
0.6127	Remote Similarity	NPC325903
0.6127	Remote Similarity	NPC259644
0.6127	Remote Similarity	NPC469786
0.6127	Remote Similarity	NPC469763
0.6127	Remote Similarity	NPC73952
0.6127	Remote Similarity	NPC200214
0.6127	Remote Similarity	NPC469765
0.6127	Remote Similarity	NPC25008
0.6127	Remote Similarity	NPC469760
0.6107	Remote Similarity	NPC101165
0.6107	Remote Similarity	NPC471322
0.6084	Remote Similarity	NPC211572
0.6084	Remote Similarity	NPC80597
0.6084	Remote Similarity	NPC33229
0.6084	Remote Similarity	NPC477815
0.6084	Remote Similarity	NPC212376
0.6084	Remote Similarity	NPC75135
0.6084	Remote Similarity	NPC70922
0.6084	Remote Similarity	NPC75540
0.6084	Remote Similarity	NPC34844
0.6077	Remote Similarity	NPC71236
0.6061	Remote Similarity	NPC314646
0.6056	Remote Similarity	NPC470233
0.6047	Remote Similarity	NPC306397
0.6042	Remote Similarity	NPC169586
0.6042	Remote Similarity	NPC469785
0.6032	Remote Similarity	NPC41174
0.6032	Remote Similarity	NPC56856
0.6031	Remote Similarity	NPC282398
0.6	Remote Similarity	NPC286427
0.6	Remote Similarity	NPC469762
0.6	Remote Similarity	NPC125746
0.6	Remote Similarity	NPC216643
0.5984	Remote Similarity	NPC290094
0.5984	Remote Similarity	NPC46358
0.5965	Remote Similarity	NPC111132
0.5959	Remote Similarity	NPC318065
0.5959	Remote Similarity	NPC56765
0.5959	Remote Similarity	NPC92796
0.5959	Remote Similarity	NPC135141
0.5959	Remote Similarity	NPC41257
0.5959	Remote Similarity	NPC230869
0.5959	Remote Similarity	NPC206819
0.5938	Remote Similarity	NPC476322
0.5926	Remote Similarity	NPC218268
0.5926	Remote Similarity	NPC325252
0.5918	Remote Similarity	NPC279918
0.5918	Remote Similarity	NPC131718
0.5918	Remote Similarity	NPC470204
0.5918	Remote Similarity	NPC122141
0.5909	Remote Similarity	NPC327941
0.5909	Remote Similarity	NPC22079
0.5891	Remote Similarity	NPC151489
0.589	Remote Similarity	NPC236711
0.589	Remote Similarity	NPC212742
0.5878	Remote Similarity	NPC470203
0.5878	Remote Similarity	NPC282231
0.5862	Remote Similarity	NPC155498
0.5852	Remote Similarity	NPC198988
0.5846	Remote Similarity	NPC202957
0.5846	Remote Similarity	NPC250361
0.5846	Remote Similarity	NPC169625
0.5846	Remote Similarity	NPC135488
0.5841	Remote Similarity	NPC213774
0.5839	Remote Similarity	NPC40779
0.5839	Remote Similarity	NPC90723
0.5839	Remote Similarity	NPC317105
0.5839	Remote Similarity	NPC311276
0.5839	Remote Similarity	NPC102423
0.5821	Remote Similarity	NPC330326
0.5811	Remote Similarity	NPC215584
0.5811	Remote Similarity	NPC44773
0.5802	Remote Similarity	NPC471313
0.5802	Remote Similarity	NPC212125
0.5802	Remote Similarity	NPC165370
0.5802	Remote Similarity	NPC471311
0.58	Remote Similarity	NPC42372
0.58	Remote Similarity	NPC280864
0.58	Remote Similarity	NPC17751
0.5766	Remote Similarity	NPC150259
0.5766	Remote Similarity	NPC65408
0.5766	Remote Similarity	NPC472288
0.5762	Remote Similarity	NPC54988
0.5762	Remote Similarity	NPC160105
0.5762	Remote Similarity	NPC474561
0.5762	Remote Similarity	NPC49954
0.5762	Remote Similarity	NPC49217
0.5758	Remote Similarity	NPC313823
0.5758	Remote Similarity	NPC471589
0.5758	Remote Similarity	NPC473762
0.5746	Remote Similarity	NPC324611
0.5733	Remote Similarity	NPC149265
0.5733	Remote Similarity	NPC162268
0.5724	Remote Similarity	NPC201700
0.5724	Remote Similarity	NPC78020
0.5724	Remote Similarity	NPC63751
0.5714	Remote Similarity	NPC476131
0.5714	Remote Similarity	NPC473587
0.5695	Remote Similarity	NPC233380
0.5695	Remote Similarity	NPC274229
0.5695	Remote Similarity	NPC41333
0.5686	Remote Similarity	NPC194411
0.5683	Remote Similarity	NPC88097
0.5672	Remote Similarity	NPC475428
0.5672	Remote Similarity	NPC69914
0.5672	Remote Similarity	NPC315320
0.5667	Remote Similarity	NPC253687
0.5659	Remote Similarity	NPC329825
0.5658	Remote Similarity	NPC34300
0.5655	Remote Similarity	NPC471655
0.5649	Remote Similarity	NPC470498
0.5649	Remote Similarity	NPC54214
0.5648	Remote Similarity	NPC326364
0.5643	Remote Similarity	NPC59084
0.5643	Remote Similarity	NPC2949
0.5643	Remote Similarity	NPC115611
0.563	Remote Similarity	NPC475450
0.563	Remote Similarity	NPC174421
0.563	Remote Similarity	NPC179365
0.563	Remote Similarity	NPC256893
0.5613	Remote Similarity	NPC313791
0.5613	Remote Similarity	NPC314603
0.5613	Remote Similarity	NPC477611
0.5603	Remote Similarity	NPC473868
0.5603	Remote Similarity	NPC63157

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC196580 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	545
0.1-0.2	1987
0.2-0.3	2830
0.3-0.4	2363
0.4-0.5	1098
0.5-0.6	303
0.6-0.7	33
0.7-0.8	2
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
0.7105	Intermediate Similarity	NPD269	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD9598	Discontinued
0.6983	Remote Similarity	NPD9392	Approved
0.6983	Remote Similarity	NPD9396	Approved
0.6847	Remote Similarity	NPD9098	Phase 3
0.6847	Remote Similarity	NPD9099	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD8625	Phase 3
0.6641	Remote Similarity	NPD786	Approved
0.6614	Remote Similarity	NPD803	Phase 1
0.6552	Remote Similarity	NPD4824	Approved
0.6552	Remote Similarity	NPD4823	Approved
0.6541	Remote Similarity	NPD1722	Approved
0.6475	Remote Similarity	NPD268	Approved
0.6475	Remote Similarity	NPD271	Approved
0.6475	Remote Similarity	NPD270	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD60	Approved
0.6299	Remote Similarity	NPD991	Phase 2
0.6299	Remote Similarity	NPD992	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD8840	Approved
0.6269	Remote Similarity	NPD768	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD3100	Discontinued
0.6259	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD2172	Phase 1
0.619	Remote Similarity	NPD9357	Approved
0.6172	Remote Similarity	NPD1598	Discontinued
0.6165	Remote Similarity	NPD490	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD1031	Discontinued
0.6107	Remote Similarity	NPD809	Discontinued
0.6094	Remote Similarity	NPD9583	Approved
0.6077	Remote Similarity	NPD9305	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD9080	Approved
0.6031	Remote Similarity	NPD3475	Approved
0.6031	Remote Similarity	NPD3476	Approved
0.6014	Remote Similarity	NPD2837	Discontinued
0.5985	Remote Similarity	NPD9726	Discontinued
0.5985	Remote Similarity	NPD165	Phase 2
0.5965	Remote Similarity	NPD8861	Approved
0.5965	Remote Similarity	NPD8859	Approved
0.5965	Remote Similarity	NPD8862	Approved
0.5918	Remote Similarity	NPD1403	Approved
0.5918	Remote Similarity	NPD1404	Approved
0.5906	Remote Similarity	NPD748	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD2007	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD9194	Approved
0.5893	Remote Similarity	NPD9193	Approved
0.5873	Remote Similarity	NPD4811	Discontinued
0.5839	Remote Similarity	NPD3323	Discontinued
0.5821	Remote Similarity	NPD9100	Approved
0.5809	Remote Similarity	NPD206	Clinical (unspecified phase)
0.5802	Remote Similarity	NPD2119	Approved
0.5802	Remote Similarity	NPD9284	Approved
0.5802	Remote Similarity	NPD2118	Approved
0.5781	Remote Similarity	NPD5787	Discontinued
0.5772	Remote Similarity	NPD1853	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD200	Phase 2
0.5766	Remote Similarity	NPD201	Phase 2
0.5762	Remote Similarity	NPD2639	Approved
0.5762	Remote Similarity	NPD1248	Discontinued
0.5762	Remote Similarity	NPD2642	Approved
0.5758	Remote Similarity	NPD1095	Clinical (unspecified phase)
0.5755	Remote Similarity	NPD9599	Approved
0.5724	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.5724	Remote Similarity	NPD2641	Approved
0.5724	Remote Similarity	NPD2640	Approved
0.5724	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD2135	Approved
0.5695	Remote Similarity	NPD2134	Approved
0.5695	Remote Similarity	NPD2136	Approved
0.5686	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.5683	Remote Similarity	NPD174	Discontinued
0.5676	Remote Similarity	NPD1192	Clinical (unspecified phase)
0.5672	Remote Similarity	NPD9206	Approved
0.5672	Remote Similarity	NPD9207	Approved
0.5672	Remote Similarity	NPD715	Phase 3
0.5662	Remote Similarity	NPD4028	Approved
0.5662	Remote Similarity	NPD4030	Approved
0.5662	Remote Similarity	NPD4029	Approved
0.5658	Remote Similarity	NPD2478	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD3609	Approved
0.5649	Remote Similarity	NPD3610	Approved
0.5643	Remote Similarity	NPD3943	Clinical (unspecified phase)
0.5608	Remote Similarity	NPD2580	Discontinued
0.5608	Remote Similarity	NPD473	Clinical (unspecified phase)
0.5603	Remote Similarity	NPD461	Approved

Structure

External Identifiers

PubChem CID	8027
ChEMBL	CHEMBL16225
ZINC

Physicochemical Properties

Molecular Weight:	67.04
ALogP:	-0.4204
MLogP:	1.79
XLogP:	0.822
# Rotatable Bonds:	0
Polar Surface Area:	15.79
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	5

Download Data

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