NPASS Natural Product

Natural Product: NPC258837

Natural Product ID:	NPC258837
Common Name:	Chlorophellin A
IUPAC Name:	3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol
Synonyms:
Molecular Formula:	C21H10Cl10O6
Standard InCHIKey:	DBFCBVBEEPJOAX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-12(30)17(35-3)13(31)21(14(20)32)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3
Canonical SMILES:	COc1c(Cl)c(Oc2c(Cl)c(Cl)c(c(c2Cl)Cl)OC)c(c(c1Cl)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26288	Phellinus ribis	Species	Hymenochaetaceae	Eukaryota				PMID[18667308]

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
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	FC	=	2		15387641

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 NPC258837 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	498
0.1-0.2	3607
0.2-0.3	11739
0.3-0.4	3715
0.4-0.5	6189
0.5-0.6	4802
0.6-0.7	329
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC72636
1.0	High Similarity	NPC45134
0.7714	Intermediate Similarity	NPC235370
0.7557	Intermediate Similarity	NPC175931
0.7517	Intermediate Similarity	NPC475423
0.7429	Intermediate Similarity	NPC205213
0.7266	Intermediate Similarity	NPC76915
0.7266	Intermediate Similarity	NPC151617
0.7163	Intermediate Similarity	NPC214289
0.7063	Intermediate Similarity	NPC205850
0.6994	Remote Similarity	NPC56379
0.6966	Remote Similarity	NPC126216
0.6966	Remote Similarity	NPC105147
0.6966	Remote Similarity	NPC228875
0.6779	Remote Similarity	NPC110677
0.6611	Remote Similarity	NPC195675
0.6594	Remote Similarity	NPC232654
0.6575	Remote Similarity	NPC471811
0.6575	Remote Similarity	NPC471809
0.6557	Remote Similarity	NPC39409
0.6556	Remote Similarity	NPC469622
0.6556	Remote Similarity	NPC189589
0.6547	Remote Similarity	NPC124712
0.6519	Remote Similarity	NPC471814
0.6519	Remote Similarity	NPC471808
0.6513	Remote Similarity	NPC216836
0.6513	Remote Similarity	NPC37074
0.6513	Remote Similarity	NPC469621
0.6494	Remote Similarity	NPC214860
0.648	Remote Similarity	NPC28160
0.6467	Remote Similarity	NPC192810
0.6447	Remote Similarity	NPC298845
0.6429	Remote Similarity	NPC45824
0.6424	Remote Similarity	NPC221090
0.6412	Remote Similarity	NPC63479
0.641	Remote Similarity	NPC161203
0.6403	Remote Similarity	NPC307875
0.64	Remote Similarity	NPC152722
0.6387	Remote Similarity	NPC208769
0.6378	Remote Similarity	NPC121100
0.6369	Remote Similarity	NPC94236
0.6369	Remote Similarity	NPC37196
0.6364	Remote Similarity	NPC247146
0.6358	Remote Similarity	NPC217854
0.6346	Remote Similarity	NPC287780
0.6344	Remote Similarity	NPC471806
0.6344	Remote Similarity	NPC471810
0.6333	Remote Similarity	NPC145780
0.6333	Remote Similarity	NPC175804
0.6329	Remote Similarity	NPC310854
0.6329	Remote Similarity	NPC106215
0.6316	Remote Similarity	NPC25817
0.6312	Remote Similarity	NPC103976
0.6312	Remote Similarity	NPC326797
0.6312	Remote Similarity	NPC102904
0.6312	Remote Similarity	NPC474282
0.6312	Remote Similarity	NPC107551
0.6312	Remote Similarity	NPC48956
0.6312	Remote Similarity	NPC176051
0.6312	Remote Similarity	NPC276490
0.6306	Remote Similarity	NPC127624
0.6306	Remote Similarity	NPC202762
0.6306	Remote Similarity	NPC86655
0.6299	Remote Similarity	NPC210355
0.629	Remote Similarity	NPC471805
0.629	Remote Similarity	NPC471813
0.6289	Remote Similarity	NPC261873
0.6289	Remote Similarity	NPC281521
0.6289	Remote Similarity	NPC134968
0.6289	Remote Similarity	NPC201357
0.6289	Remote Similarity	NPC472337
0.6289	Remote Similarity	NPC283009
0.6289	Remote Similarity	NPC255147
0.6282	Remote Similarity	NPC60756
0.6282	Remote Similarity	NPC229231
0.6273	Remote Similarity	NPC25966
0.6273	Remote Similarity	NPC22517
0.6273	Remote Similarity	NPC245207
0.6273	Remote Similarity	NPC319647
0.6273	Remote Similarity	NPC127218
0.6267	Remote Similarity	NPC276195
0.6266	Remote Similarity	NPC60982
0.6266	Remote Similarity	NPC229442
0.6266	Remote Similarity	NPC168059
0.6258	Remote Similarity	NPC266691
0.6257	Remote Similarity	NPC188618
0.6257	Remote Similarity	NPC471807
0.625	Remote Similarity	NPC472336
0.625	Remote Similarity	NPC472334
0.6242	Remote Similarity	NPC472597
0.6242	Remote Similarity	NPC193334
0.6235	Remote Similarity	NPC22317
0.6235	Remote Similarity	NPC291101
0.6235	Remote Similarity	NPC259519
0.6235	Remote Similarity	NPC266197
0.6226	Remote Similarity	NPC170694
0.6226	Remote Similarity	NPC103967
0.6218	Remote Similarity	NPC58164
0.6218	Remote Similarity	NPC10225
0.6211	Remote Similarity	NPC272157
0.6211	Remote Similarity	NPC90615
0.6211	Remote Similarity	NPC25111
0.6211	Remote Similarity	NPC201145
0.6211	Remote Similarity	NPC73535
0.6211	Remote Similarity	NPC6262
0.6211	Remote Similarity	NPC474390
0.6203	Remote Similarity	NPC7903
0.6203	Remote Similarity	NPC160991
0.6203	Remote Similarity	NPC474134
0.6203	Remote Similarity	NPC35932
0.6203	Remote Similarity	NPC131128
0.6203	Remote Similarity	NPC184447
0.6203	Remote Similarity	NPC16208
0.6196	Remote Similarity	NPC471389
0.6196	Remote Similarity	NPC247291
0.6196	Remote Similarity	NPC8577
0.6188	Remote Similarity	NPC260898
0.6188	Remote Similarity	NPC112939
0.6188	Remote Similarity	NPC112246
0.6188	Remote Similarity	NPC474206
0.6188	Remote Similarity	NPC47398
0.6188	Remote Similarity	NPC195022
0.6188	Remote Similarity	NPC234333
0.6188	Remote Similarity	NPC470356
0.6188	Remote Similarity	NPC121812
0.6188	Remote Similarity	NPC94750
0.6184	Remote Similarity	NPC71579
0.6184	Remote Similarity	NPC262253
0.6184	Remote Similarity	NPC473411
0.6178	Remote Similarity	NPC299221
0.6178	Remote Similarity	NPC220935
0.6178	Remote Similarity	NPC91291
0.6178	Remote Similarity	NPC311680
0.6178	Remote Similarity	NPC234488
0.6178	Remote Similarity	NPC472338
0.6178	Remote Similarity	NPC51840
0.6174	Remote Similarity	NPC204617
0.6173	Remote Similarity	NPC55947
0.6173	Remote Similarity	NPC19869
0.6164	Remote Similarity	NPC269528
0.6164	Remote Similarity	NPC36661
0.6159	Remote Similarity	NPC107161
0.6154	Remote Similarity	NPC63179
0.615	Remote Similarity	NPC471803
0.615	Remote Similarity	NPC471804
0.615	Remote Similarity	NPC471812
0.6149	Remote Similarity	NPC173660
0.6149	Remote Similarity	NPC162659
0.6149	Remote Similarity	NPC270456
0.6149	Remote Similarity	NPC300846
0.6149	Remote Similarity	NPC476639
0.6149	Remote Similarity	NPC230734
0.6149	Remote Similarity	NPC306441
0.6149	Remote Similarity	NPC114155
0.6149	Remote Similarity	NPC16435
0.6149	Remote Similarity	NPC227503
0.6149	Remote Similarity	NPC265433
0.6149	Remote Similarity	NPC248727
0.6149	Remote Similarity	NPC474639
0.6144	Remote Similarity	NPC95168
0.6139	Remote Similarity	NPC309787
0.6139	Remote Similarity	NPC82503
0.6135	Remote Similarity	NPC160283
0.6135	Remote Similarity	NPC295719
0.6135	Remote Similarity	NPC73505
0.6135	Remote Similarity	NPC262189
0.6135	Remote Similarity	NPC165026
0.6135	Remote Similarity	NPC254759
0.6135	Remote Similarity	NPC34431
0.6131	Remote Similarity	NPC281549
0.6129	Remote Similarity	NPC181361
0.6129	Remote Similarity	NPC171533
0.6125	Remote Similarity	NPC256307
0.6125	Remote Similarity	NPC317380
0.6125	Remote Similarity	NPC66840
0.6121	Remote Similarity	NPC110067
0.6121	Remote Similarity	NPC34245
0.6121	Remote Similarity	NPC47633
0.6121	Remote Similarity	NPC85264
0.6121	Remote Similarity	NPC102044
0.6121	Remote Similarity	NPC91492
0.6121	Remote Similarity	NPC256555
0.6121	Remote Similarity	NPC7439
0.6115	Remote Similarity	NPC202582
0.6115	Remote Similarity	NPC470258
0.6115	Remote Similarity	NPC190629
0.6115	Remote Similarity	NPC226788
0.6115	Remote Similarity	NPC273295
0.6115	Remote Similarity	NPC222004
0.6115	Remote Similarity	NPC218856
0.6115	Remote Similarity	NPC210623
0.6115	Remote Similarity	NPC285339
0.6115	Remote Similarity	NPC3439
0.6111	Remote Similarity	NPC211549
0.6108	Remote Similarity	NPC112251
0.6107	Remote Similarity	NPC161768
0.6104	Remote Similarity	NPC122792
0.6104	Remote Similarity	NPC228972
0.6101	Remote Similarity	NPC6451
0.6101	Remote Similarity	NPC218884

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC258837 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	480
0.1-0.2	1707
0.2-0.3	3582
0.3-0.4	2180
0.4-0.5	1034
0.5-0.6	168
0.6-0.7	9
0.7-0.8	1
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
0.7429	Intermediate Similarity	NPD915	Approved
0.6528	Remote Similarity	NPD9685	Approved
0.609	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD9552	Approved
0.6078	Remote Similarity	NPD1157	Approved
0.6051	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD3027	Phase 3
0.6	Remote Similarity	NPD1613	Approved
0.6	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1338	Clinical (unspecified phase)
0.5986	Remote Similarity	NPD9501	Approved
0.5976	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.5845	Remote Similarity	NPD291	Approved
0.5793	Remote Similarity	NPD4538	Approved
0.5793	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.5793	Remote Similarity	NPD4536	Approved
0.5767	Remote Similarity	NPD1184	Approved
0.5762	Remote Similarity	NPD191	Approved
0.5755	Remote Similarity	NPD9296	Approved
0.575	Remote Similarity	NPD4908	Phase 1
0.5739	Remote Similarity	NPD2801	Approved
0.5723	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.5677	Remote Similarity	NPD1010	Approved
0.5663	Remote Similarity	NPD5588	Approved
0.5663	Remote Similarity	NPD5960	Phase 3
0.566	Remote Similarity	NPD9549	Phase 2
0.5657	Remote Similarity	NPD1715	Phase 1
0.5657	Remote Similarity	NPD1714	Approved
0.5652	Remote Similarity	NPD3537	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD1548	Phase 1
0.5614	Remote Similarity	NPD5058	Phase 3

Structure

NPC258837 OpenBabel07101718222D 37 39 0 0 0 0 0 0 0 0999 V2000 6.5902 -2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -2.8537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -2.8537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -1.9024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.9512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 0.9512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -1.9024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -1.4268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 1.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -1.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -2.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 4 22 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 18 2 0 0 0 0 8 26 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 19 2 0 0 0 0 10 28 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44587461
ChEMBL	CHEMBL496453
ZINC

Physicochemical Properties

Molecular Weight:	707.74
ALogP:	6.5191
MLogP:	2.01
XLogP:	5.237
# Rotatable Bonds:	21
Polar Surface Area:	66.38
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	37

Download Data

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Structure MOL file
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