NPASS Natural Product

Natural Product: NPC21831

Natural Product ID:	NPC21831
Common Name:	Saurufuran B
IUPAC Name:	(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid
Synonyms:
Molecular Formula:	C20H28O3
Standard InCHIKey:	BMGJSWCTAGIXJL-NIAATNHFSA-N
Standard InCHI:	InChI=1S/C20H28O3/c1-15(9-6-10-18(4)20(21)22)7-5-8-16(2)11-12-19-17(3)13-14-23-19/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3,(H,21,22)/b15-7+,16-11+,18-10+
Canonical SMILES:	C/C(=CCC/C(=C/Cc1occc1C)/C)/CC/C=C(/C(=O)O)C
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
NPO32787	saururus chinenesis	Species	Saururaceae	Eukaryota				PMID[11975517]

Biological Activity

Activity Type	# Activity
EC50	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	EC50	>	100000	nM	8158155

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 NPC21831 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	158
0.1-0.2	950
0.2-0.3	3086
0.3-0.4	7275
0.4-0.5	6441
0.5-0.6	5422
0.6-0.7	6815
0.7-0.8	647
0.8-0.85	64
0.85-0.9	27
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC187547
0.9279	High Similarity	NPC1811
0.9279	High Similarity	NPC26157
0.9009	High Similarity	NPC177331
0.8992	High Similarity	NPC118853
0.8919	High Similarity	NPC471521
0.8919	High Similarity	NPC473356
0.8824	High Similarity	NPC174915
0.8824	High Similarity	NPC270807
0.8739	High Similarity	NPC474136
0.8729	High Similarity	NPC4898
0.8718	High Similarity	NPC144745
0.8718	High Similarity	NPC131801
0.8718	High Similarity	NPC227660
0.8718	High Similarity	NPC208906
0.8707	High Similarity	NPC205523
0.8684	High Similarity	NPC105249
0.8667	High Similarity	NPC283284
0.8667	High Similarity	NPC289911
0.8655	High Similarity	NPC474817
0.8644	High Similarity	NPC254958
0.8644	High Similarity	NPC291619
0.8621	High Similarity	NPC292036
0.8595	High Similarity	NPC475818
0.8595	High Similarity	NPC476351
0.8571	High Similarity	NPC244862
0.8571	High Similarity	NPC473969
0.8571	High Similarity	NPC67345
0.8559	High Similarity	NPC312525
0.8559	High Similarity	NPC217180
0.8525	High Similarity	NPC243269
0.8475	Intermediate Similarity	NPC476031
0.8475	Intermediate Similarity	NPC476014
0.8455	Intermediate Similarity	NPC71274
0.8455	Intermediate Similarity	NPC75557
0.8455	Intermediate Similarity	NPC474829
0.8455	Intermediate Similarity	NPC156768
0.84	Intermediate Similarity	NPC474279
0.84	Intermediate Similarity	NPC474438
0.839	Intermediate Similarity	NPC11821
0.8387	Intermediate Similarity	NPC329694
0.8387	Intermediate Similarity	NPC474260
0.8387	Intermediate Similarity	NPC81912
0.8387	Intermediate Similarity	NPC329922
0.8385	Intermediate Similarity	NPC215109
0.8385	Intermediate Similarity	NPC170604
0.8361	Intermediate Similarity	NPC263870
0.832	Intermediate Similarity	NPC474830
0.8319	Intermediate Similarity	NPC474987
0.8319	Intermediate Similarity	NPC76844
0.8306	Intermediate Similarity	NPC471559
0.8306	Intermediate Similarity	NPC221798
0.8295	Intermediate Similarity	NPC106247
0.8291	Intermediate Similarity	NPC22678
0.8281	Intermediate Similarity	NPC473982
0.8279	Intermediate Similarity	NPC1848
0.8258	Intermediate Similarity	NPC202260
0.8246	Intermediate Similarity	NPC42471
0.8235	Intermediate Similarity	NPC28054
0.8231	Intermediate Similarity	NPC159786
0.8226	Intermediate Similarity	NPC65735
0.8226	Intermediate Similarity	NPC188377
0.8203	Intermediate Similarity	NPC475092
0.8203	Intermediate Similarity	NPC477645
0.8175	Intermediate Similarity	NPC476016
0.8175	Intermediate Similarity	NPC471501
0.8175	Intermediate Similarity	NPC471554
0.8175	Intermediate Similarity	NPC473355
0.8175	Intermediate Similarity	NPC471573
0.8168	Intermediate Similarity	NPC303217
0.8145	Intermediate Similarity	NPC291189
0.8145	Intermediate Similarity	NPC69403
0.811	Intermediate Similarity	NPC112706
0.811	Intermediate Similarity	NPC207294
0.811	Intermediate Similarity	NPC329707
0.8106	Intermediate Similarity	NPC473268
0.8095	Intermediate Similarity	NPC138139
0.8095	Intermediate Similarity	NPC216810
0.8095	Intermediate Similarity	NPC46536
0.8092	Intermediate Similarity	NPC265793
0.8091	Intermediate Similarity	NPC146316
0.8067	Intermediate Similarity	NPC311987
0.8065	Intermediate Similarity	NPC473379
0.8065	Intermediate Similarity	NPC471549
0.8065	Intermediate Similarity	NPC272487
0.806	Intermediate Similarity	NPC148374
0.8045	Intermediate Similarity	NPC130976
0.8033	Intermediate Similarity	NPC206007
0.8033	Intermediate Similarity	NPC243704
0.8031	Intermediate Similarity	NPC83178
0.8016	Intermediate Similarity	NPC471074
0.8016	Intermediate Similarity	NPC473885
0.8	Intermediate Similarity	NPC45358
0.8	Intermediate Similarity	NPC252004
0.8	Intermediate Similarity	NPC97740
0.7985	Intermediate Similarity	NPC107571
0.7984	Intermediate Similarity	NPC79557
0.7984	Intermediate Similarity	NPC238309
0.797	Intermediate Similarity	NPC278832
0.797	Intermediate Similarity	NPC64157
0.797	Intermediate Similarity	NPC307401
0.7967	Intermediate Similarity	NPC137710
0.7966	Intermediate Similarity	NPC229387
0.7956	Intermediate Similarity	NPC261733
0.7956	Intermediate Similarity	NPC218712
0.7956	Intermediate Similarity	NPC307346
0.7956	Intermediate Similarity	NPC267004
0.7953	Intermediate Similarity	NPC52035
0.7951	Intermediate Similarity	NPC240664
0.7923	Intermediate Similarity	NPC136340
0.7923	Intermediate Similarity	NPC17681
0.792	Intermediate Similarity	NPC477967
0.7914	Intermediate Similarity	NPC308799
0.791	Intermediate Similarity	NPC472376
0.7909	Intermediate Similarity	NPC233791
0.7891	Intermediate Similarity	NPC474476
0.7891	Intermediate Similarity	NPC475236
0.7891	Intermediate Similarity	NPC290955
0.7891	Intermediate Similarity	NPC141059
0.7886	Intermediate Similarity	NPC293424
0.7881	Intermediate Similarity	NPC209111
0.7879	Intermediate Similarity	NPC288209
0.7869	Intermediate Similarity	NPC45536
0.7869	Intermediate Similarity	NPC470860
0.7869	Intermediate Similarity	NPC328451
0.7863	Intermediate Similarity	NPC151530
0.7863	Intermediate Similarity	NPC157473
0.7863	Intermediate Similarity	NPC140688
0.7863	Intermediate Similarity	NPC219969
0.7857	Intermediate Similarity	NPC113428
0.7857	Intermediate Similarity	NPC61284
0.7857	Intermediate Similarity	NPC16922
0.7857	Intermediate Similarity	NPC311219
0.784	Intermediate Similarity	NPC97566
0.7829	Intermediate Similarity	NPC279877
0.7823	Intermediate Similarity	NPC61779
0.7823	Intermediate Similarity	NPC244293
0.782	Intermediate Similarity	NPC14650
0.7812	Intermediate Similarity	NPC83301
0.7812	Intermediate Similarity	NPC23086
0.7805	Intermediate Similarity	NPC107482
0.7803	Intermediate Similarity	NPC474407
0.7803	Intermediate Similarity	NPC293253
0.7803	Intermediate Similarity	NPC474425
0.7803	Intermediate Similarity	NPC474426
0.7794	Intermediate Similarity	NPC201370
0.7794	Intermediate Similarity	NPC473983
0.7786	Intermediate Similarity	NPC282230
0.7786	Intermediate Similarity	NPC89133
0.7786	Intermediate Similarity	NPC183348
0.7778	Intermediate Similarity	NPC176971
0.7769	Intermediate Similarity	NPC59502
0.7769	Intermediate Similarity	NPC2596
0.7761	Intermediate Similarity	NPC204592
0.776	Intermediate Similarity	NPC474874
0.776	Intermediate Similarity	NPC193193
0.776	Intermediate Similarity	NPC31314
0.7754	Intermediate Similarity	NPC254198
0.7752	Intermediate Similarity	NPC246392
0.7752	Intermediate Similarity	NPC137570
0.775	Intermediate Similarity	NPC57879
0.775	Intermediate Similarity	NPC54626
0.7739	Intermediate Similarity	NPC217226
0.7734	Intermediate Similarity	NPC179354
0.7727	Intermediate Similarity	NPC196979
0.7727	Intermediate Similarity	NPC15083
0.7727	Intermediate Similarity	NPC470977
0.7727	Intermediate Similarity	NPC470976
0.7724	Intermediate Similarity	NPC59035
0.7724	Intermediate Similarity	NPC316062
0.7724	Intermediate Similarity	NPC79202
0.7724	Intermediate Similarity	NPC33717
0.771	Intermediate Similarity	NPC939
0.771	Intermediate Similarity	NPC170546
0.771	Intermediate Similarity	NPC66246
0.7705	Intermediate Similarity	NPC114144
0.7692	Intermediate Similarity	NPC26532
0.7692	Intermediate Similarity	NPC128730
0.7681	Intermediate Similarity	NPC263337
0.768	Intermediate Similarity	NPC328459
0.768	Intermediate Similarity	NPC90522
0.768	Intermediate Similarity	NPC264976
0.7674	Intermediate Similarity	NPC74612
0.7674	Intermediate Similarity	NPC4164
0.7669	Intermediate Similarity	NPC470740
0.7661	Intermediate Similarity	NPC45104
0.7661	Intermediate Similarity	NPC217423
0.7643	Intermediate Similarity	NPC247221
0.7642	Intermediate Similarity	NPC150895
0.7638	Intermediate Similarity	NPC323118
0.7634	Intermediate Similarity	NPC208389
0.7627	Intermediate Similarity	NPC326447
0.7627	Intermediate Similarity	NPC298087
0.7623	Intermediate Similarity	NPC53953
0.7622	Intermediate Similarity	NPC212257
0.7622	Intermediate Similarity	NPC228842
0.7619	Intermediate Similarity	NPC72977
0.7619	Intermediate Similarity	NPC230951
0.7615	Intermediate Similarity	NPC95567
0.7615	Intermediate Similarity	NPC184391

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC21831 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	815
0.2-0.3	1549
0.3-0.4	2641
0.4-0.5	2226
0.5-0.6	1315
0.6-0.7	407
0.7-0.8	50
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
0.7985	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD9717	Approved
0.7805	Intermediate Similarity	NPD9092	Discovery
0.7627	Intermediate Similarity	NPD3134	Approved
0.7623	Intermediate Similarity	NPD1241	Discontinued
0.76	Intermediate Similarity	NPD9545	Approved
0.7538	Intermediate Similarity	NPD1203	Approved
0.7538	Intermediate Similarity	NPD1049	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6832	Phase 2
0.7482	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD9493	Approved
0.7417	Intermediate Similarity	NPD1358	Approved
0.7405	Intermediate Similarity	NPD2797	Approved
0.7391	Intermediate Similarity	NPD1551	Phase 2
0.7348	Intermediate Similarity	NPD5647	Approved
0.7348	Intermediate Similarity	NPD1019	Discontinued
0.7344	Intermediate Similarity	NPD1778	Approved
0.7338	Intermediate Similarity	NPD2344	Approved
0.7323	Intermediate Similarity	NPD1894	Discontinued
0.7319	Intermediate Similarity	NPD2799	Discontinued
0.7305	Intermediate Similarity	NPD4628	Phase 3
0.7293	Intermediate Similarity	NPD9494	Approved
0.7287	Intermediate Similarity	NPD3496	Discontinued
0.7259	Intermediate Similarity	NPD2313	Discontinued
0.7259	Intermediate Similarity	NPD3268	Approved
0.7259	Intermediate Similarity	NPD411	Approved
0.7236	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD447	Suspended
0.7194	Intermediate Similarity	NPD4308	Phase 3
0.7133	Intermediate Similarity	NPD2309	Approved
0.7132	Intermediate Similarity	NPD5585	Approved
0.7107	Intermediate Similarity	NPD9697	Approved
0.7101	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD2798	Approved
0.7083	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7440	Discontinued
0.7068	Intermediate Similarity	NPD3225	Approved
0.7055	Intermediate Similarity	NPD6273	Approved
0.7045	Intermediate Similarity	NPD1608	Approved
0.7045	Intermediate Similarity	NPD1481	Phase 2
0.7045	Intermediate Similarity	NPD3972	Approved
0.7034	Intermediate Similarity	NPD6799	Approved
0.7029	Intermediate Similarity	NPD3140	Approved
0.7029	Intermediate Similarity	NPD3142	Approved
0.7021	Intermediate Similarity	NPD2935	Discontinued
0.7015	Intermediate Similarity	NPD6362	Approved
0.7007	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD920	Approved
0.7007	Intermediate Similarity	NPD6798	Discontinued
0.6986	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD6355	Discontinued
0.6978	Remote Similarity	NPD1933	Approved
0.6975	Remote Similarity	NPD1238	Approved
0.6972	Remote Similarity	NPD2346	Discontinued
0.697	Remote Similarity	NPD1535	Discovery
0.6957	Remote Similarity	NPD6233	Phase 2
0.6957	Remote Similarity	NPD4062	Phase 3
0.695	Remote Similarity	NPD7033	Discontinued
0.6944	Remote Similarity	NPD3750	Approved
0.6944	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.694	Remote Similarity	NPD1876	Approved
0.6935	Remote Similarity	NPD2684	Approved
0.6935	Remote Similarity	NPD2182	Approved
0.6933	Remote Similarity	NPD7411	Suspended
0.6929	Remote Similarity	NPD6653	Approved
0.6912	Remote Similarity	NPD454	Approved
0.6911	Remote Similarity	NPD968	Approved
0.6906	Remote Similarity	NPD4307	Phase 2
0.6897	Remote Similarity	NPD3887	Approved
0.6897	Remote Similarity	NPD2354	Approved
0.6894	Remote Similarity	NPD3847	Discontinued
0.6892	Remote Similarity	NPD5403	Approved
0.6889	Remote Similarity	NPD3266	Approved
0.6889	Remote Similarity	NPD3267	Approved
0.6884	Remote Similarity	NPD3764	Approved
0.6875	Remote Similarity	NPD1243	Approved
0.6875	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4359	Approved
0.6855	Remote Similarity	NPD290	Approved
0.6855	Remote Similarity	NPD9263	Approved
0.6855	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD9267	Approved
0.6855	Remote Similarity	NPD9264	Approved
0.6853	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD6005	Phase 3
0.6853	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD6004	Phase 3
0.6853	Remote Similarity	NPD6002	Phase 3
0.685	Remote Similarity	NPD5535	Approved
0.6842	Remote Similarity	NPD422	Phase 1
0.6828	Remote Similarity	NPD7003	Approved
0.6818	Remote Similarity	NPD17	Approved
0.6818	Remote Similarity	NPD4626	Approved
0.6806	Remote Similarity	NPD1549	Phase 2
0.68	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.68	Remote Similarity	NPD74	Approved
0.68	Remote Similarity	NPD9266	Approved
0.6786	Remote Similarity	NPD1240	Approved
0.6783	Remote Similarity	NPD4477	Approved
0.6783	Remote Similarity	NPD4476	Approved
0.6783	Remote Similarity	NPD2796	Approved
0.6757	Remote Similarity	NPD5401	Approved
0.6755	Remote Similarity	NPD6599	Discontinued
0.6742	Remote Similarity	NPD5691	Approved
0.6739	Remote Similarity	NPD2614	Approved
0.6736	Remote Similarity	NPD1471	Phase 3
0.6736	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD2353	Approved
0.6736	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD7819	Suspended
0.6732	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD6559	Discontinued
0.6724	Remote Similarity	NPD9258	Approved
0.6724	Remote Similarity	NPD9256	Approved
0.6719	Remote Similarity	NPD821	Approved
0.6719	Remote Similarity	NPD7843	Approved
0.6718	Remote Similarity	NPD5536	Phase 2
0.6713	Remote Similarity	NPD3748	Approved
0.6711	Remote Similarity	NPD5049	Phase 3
0.671	Remote Similarity	NPD7075	Discontinued
0.671	Remote Similarity	NPD3749	Approved
0.6691	Remote Similarity	NPD1283	Approved
0.6691	Remote Similarity	NPD5163	Phase 2
0.6691	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.669	Remote Similarity	NPD1607	Approved
0.6689	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD7458	Discontinued
0.6689	Remote Similarity	NPD3226	Approved
0.6688	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6647	Phase 2
0.6667	Remote Similarity	NPD3873	Phase 3
0.6667	Remote Similarity	NPD6801	Discontinued
0.6667	Remote Similarity	NPD3869	Phase 3
0.6667	Remote Similarity	NPD919	Approved
0.6645	Remote Similarity	NPD7768	Phase 2
0.6645	Remote Similarity	NPD3882	Suspended
0.6644	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD4662	Approved
0.6644	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD4661	Approved
0.6627	Remote Similarity	NPD8434	Phase 2
0.6626	Remote Similarity	NPD6764	Approved
0.6626	Remote Similarity	NPD6765	Approved
0.6621	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.662	Remote Similarity	NPD4618	Approved
0.662	Remote Similarity	NPD4622	Approved
0.662	Remote Similarity	NPD230	Phase 1
0.6613	Remote Similarity	NPD164	Approved
0.66	Remote Similarity	NPD2186	Approved
0.6599	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4110	Phase 3
0.6599	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD1510	Phase 2
0.6596	Remote Similarity	NPD8032	Phase 2
0.6594	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD5402	Approved
0.6581	Remote Similarity	NPD2296	Approved
0.6575	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD5958	Discontinued
0.6575	Remote Similarity	NPD4534	Discontinued
0.6571	Remote Similarity	NPD7095	Approved
0.6565	Remote Similarity	NPD6671	Approved
0.6565	Remote Similarity	NPD7157	Approved
0.6562	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6279	Approved
0.6558	Remote Similarity	NPD7577	Discontinued
0.6558	Remote Similarity	NPD6280	Approved
0.6556	Remote Similarity	NPD1670	Discontinued
0.6552	Remote Similarity	NPD2239	Approved
0.6552	Remote Similarity	NPD2240	Approved
0.6549	Remote Similarity	NPD4060	Phase 1
0.6549	Remote Similarity	NPD4140	Approved
0.6541	Remote Similarity	NPD6808	Phase 2
0.6535	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD2532	Approved
0.6533	Remote Similarity	NPD2533	Approved
0.6533	Remote Similarity	NPD2534	Approved
0.6533	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD9261	Approved
0.6528	Remote Similarity	NPD7097	Phase 1
0.6528	Remote Similarity	NPD5689	Approved
0.6528	Remote Similarity	NPD5688	Approved
0.6525	Remote Similarity	NPD1048	Approved
0.6525	Remote Similarity	NPD9365	Approved
0.6516	Remote Similarity	NPD5761	Phase 2
0.6516	Remote Similarity	NPD5760	Phase 2
0.6503	Remote Similarity	NPD4340	Discontinued
0.6497	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD958	Approved
0.6493	Remote Similarity	NPD1357	Approved
0.6489	Remote Similarity	NPD9281	Approved
0.6484	Remote Similarity	NPD2067	Discontinued
0.648	Remote Similarity	NPD5909	Discontinued
0.648	Remote Similarity	NPD1237	Approved
0.6479	Remote Similarity	NPD4870	Approved

Structure

NPC21831 OpenBabel07101718202D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.7891 5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 8.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 6.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 7.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 8.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 9.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 7.5878 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11723307
ChEMBL	CHEMBL494383
ZINC

Physicochemical Properties

Molecular Weight:	316.20
ALogP:	3.6891
MLogP:	3.33
XLogP:	4.963
# Rotatable Bonds:	14
Polar Surface Area:	50.44
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	23

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