NPASS Natural Product

Natural Product: NPC476176

Natural Product ID:	NPC476176
Common Name:	Diacetyldistanol
IUPAC Name:
Synonyms:	diacetyldistanol
Molecular Formula:	C24H38O5
Standard InCHIKey:	VNDROSDKNARHKI-MFLACVNRSA-N
Standard InCHI:	InChI=1S/C24H38O5/c1-15(25)28-14-21(3)9-6-10-22(4)18-8-7-17-12-24(18,13-23(17,5)27)20(11-19(21)22)29-16(2)26/h17-20,27H,6-14H2,1-5H3/t17-,18+,19+,20+,21-,22+,23-,24-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@H]2[C@](C)(CCC[C@]2([C@H]2[C@@]31C[C@H]([C@](C3)(C)O)CC2)C)COC(=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
NPO6139	Sideritis arguta	Species	Lamiaceae	Eukaryota				PMID[19215141]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Individual Protein	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	200000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	>	200000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	>	200000	nM	24328302
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	IC50	=	175800	nM	17958396

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 NPC476176 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	205
0.1-0.2	1944
0.2-0.3	5786
0.3-0.4	11419
0.4-0.5	3982
0.5-0.6	3526
0.6-0.7	3062
0.7-0.8	818
0.8-0.85	113
0.85-0.9	29
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9595	High Similarity	NPC471045
0.9342	High Similarity	NPC474714
0.9241	High Similarity	NPC266651
0.9221	High Similarity	NPC73515
0.92	High Similarity	NPC212453
0.8961	High Similarity	NPC220379
0.8933	High Similarity	NPC186851
0.8861	High Similarity	NPC60018
0.8861	High Similarity	NPC202688
0.8861	High Similarity	NPC154043
0.8861	High Similarity	NPC477286
0.8861	High Similarity	NPC286719
0.8784	High Similarity	NPC470071
0.8784	High Similarity	NPC1340
0.8784	High Similarity	NPC252182
0.8784	High Similarity	NPC187471
0.875	High Similarity	NPC111582
0.875	High Similarity	NPC477285
0.8734	High Similarity	NPC190940
0.8718	High Similarity	NPC477287
0.8701	High Similarity	NPC476233
0.8701	High Similarity	NPC171658
0.8659	High Similarity	NPC215968
0.8659	High Similarity	NPC477283
0.8659	High Similarity	NPC131365
0.8659	High Similarity	NPC155531
0.8649	High Similarity	NPC251201
0.8649	High Similarity	NPC63588
0.8649	High Similarity	NPC232925
0.8588	High Similarity	NPC473066
0.8554	High Similarity	NPC5943
0.8553	High Similarity	NPC304499
0.8514	High Similarity	NPC477820
0.8514	High Similarity	NPC66407
0.8488	Intermediate Similarity	NPC211845
0.8488	Intermediate Similarity	NPC256104
0.8488	Intermediate Similarity	NPC182740
0.8488	Intermediate Similarity	NPC122083
0.8481	Intermediate Similarity	NPC80891
0.8481	Intermediate Similarity	NPC201276
0.8471	Intermediate Similarity	NPC77756
0.8442	Intermediate Similarity	NPC317242
0.8434	Intermediate Similarity	NPC472272
0.8421	Intermediate Similarity	NPC470610
0.8421	Intermediate Similarity	NPC153719
0.8415	Intermediate Similarity	NPC471044
0.8415	Intermediate Similarity	NPC473336
0.8395	Intermediate Similarity	NPC477284
0.8395	Intermediate Similarity	NPC470611
0.8395	Intermediate Similarity	NPC296734
0.8372	Intermediate Similarity	NPC52756
0.8354	Intermediate Similarity	NPC224802
0.8354	Intermediate Similarity	NPC34046
0.8354	Intermediate Similarity	NPC80089
0.8354	Intermediate Similarity	NPC324700
0.8354	Intermediate Similarity	NPC171426
0.8333	Intermediate Similarity	NPC163597
0.8312	Intermediate Similarity	NPC475458
0.8312	Intermediate Similarity	NPC48795
0.8295	Intermediate Similarity	NPC21897
0.8293	Intermediate Similarity	NPC29342
0.8293	Intermediate Similarity	NPC2572
0.8293	Intermediate Similarity	NPC69953
0.8289	Intermediate Similarity	NPC100586
0.8289	Intermediate Similarity	NPC109457
0.8289	Intermediate Similarity	NPC127094
0.8289	Intermediate Similarity	NPC157422
0.8276	Intermediate Similarity	NPC476189
0.8256	Intermediate Similarity	NPC53890
0.8256	Intermediate Similarity	NPC10274
0.8256	Intermediate Similarity	NPC123252
0.8256	Intermediate Similarity	NPC219937
0.8256	Intermediate Similarity	NPC194485
0.8243	Intermediate Similarity	NPC476928
0.8235	Intermediate Similarity	NPC201607
0.8235	Intermediate Similarity	NPC56777
0.8235	Intermediate Similarity	NPC160304
0.8228	Intermediate Similarity	NPC302578
0.8228	Intermediate Similarity	NPC317913
0.8228	Intermediate Similarity	NPC128951
0.8228	Intermediate Similarity	NPC192046
0.8228	Intermediate Similarity	NPC474574
0.8228	Intermediate Similarity	NPC105208
0.8228	Intermediate Similarity	NPC477227
0.8228	Intermediate Similarity	NPC185915
0.8228	Intermediate Similarity	NPC207010
0.8228	Intermediate Similarity	NPC64081
0.8214	Intermediate Similarity	NPC114378
0.8214	Intermediate Similarity	NPC103782
0.8205	Intermediate Similarity	NPC478105
0.8202	Intermediate Similarity	NPC156377
0.8202	Intermediate Similarity	NPC116683
0.8193	Intermediate Similarity	NPC299963
0.8171	Intermediate Similarity	NPC475388
0.8171	Intermediate Similarity	NPC2096
0.8171	Intermediate Similarity	NPC472504
0.8171	Intermediate Similarity	NPC208912
0.8171	Intermediate Similarity	NPC121121
0.8161	Intermediate Similarity	NPC219516
0.8161	Intermediate Similarity	NPC130840
0.8158	Intermediate Similarity	NPC282454
0.8158	Intermediate Similarity	NPC192192
0.8148	Intermediate Similarity	NPC472951
0.8148	Intermediate Similarity	NPC257296
0.8148	Intermediate Similarity	NPC7479
0.8148	Intermediate Similarity	NPC472943
0.8148	Intermediate Similarity	NPC206735
0.8148	Intermediate Similarity	NPC261616
0.8148	Intermediate Similarity	NPC248944
0.8125	Intermediate Similarity	NPC471769
0.8125	Intermediate Similarity	NPC18857
0.8125	Intermediate Similarity	NPC67657
0.8118	Intermediate Similarity	NPC210658
0.8118	Intermediate Similarity	NPC161928
0.8108	Intermediate Similarity	NPC44122
0.8101	Intermediate Similarity	NPC4209
0.8095	Intermediate Similarity	NPC273290
0.8095	Intermediate Similarity	NPC232044
0.8077	Intermediate Similarity	NPC74639
0.8077	Intermediate Similarity	NPC272359
0.8077	Intermediate Similarity	NPC477508
0.8077	Intermediate Similarity	NPC472944
0.8077	Intermediate Similarity	NPC472945
0.8072	Intermediate Similarity	NPC475820
0.8072	Intermediate Similarity	NPC474284
0.8072	Intermediate Similarity	NPC213737
0.8072	Intermediate Similarity	NPC474253
0.8072	Intermediate Similarity	NPC474346
0.8068	Intermediate Similarity	NPC26046
0.8049	Intermediate Similarity	NPC470154
0.8049	Intermediate Similarity	NPC469745
0.8049	Intermediate Similarity	NPC58631
0.8026	Intermediate Similarity	NPC129829
0.8026	Intermediate Similarity	NPC254037
0.8025	Intermediate Similarity	NPC477282
0.8025	Intermediate Similarity	NPC287452
0.8025	Intermediate Similarity	NPC81074
0.8023	Intermediate Similarity	NPC128475
0.8022	Intermediate Similarity	NPC292775
0.8	Intermediate Similarity	NPC296936
0.8	Intermediate Similarity	NPC11907
0.8	Intermediate Similarity	NPC304899
0.8	Intermediate Similarity	NPC471240
0.8	Intermediate Similarity	NPC64862
0.8	Intermediate Similarity	NPC133596
0.8	Intermediate Similarity	NPC253115
0.8	Intermediate Similarity	NPC474404
0.7978	Intermediate Similarity	NPC3359
0.7978	Intermediate Similarity	NPC191915
0.7978	Intermediate Similarity	NPC151214
0.7978	Intermediate Similarity	NPC470424
0.7976	Intermediate Similarity	NPC473299
0.7976	Intermediate Similarity	NPC227260
0.7975	Intermediate Similarity	NPC243027
0.7975	Intermediate Similarity	NPC270306
0.7975	Intermediate Similarity	NPC91387
0.7975	Intermediate Similarity	NPC196136
0.7975	Intermediate Similarity	NPC231680
0.7975	Intermediate Similarity	NPC158208
0.7975	Intermediate Similarity	NPC212733
0.7952	Intermediate Similarity	NPC477446
0.7952	Intermediate Similarity	NPC470155
0.7952	Intermediate Similarity	NPC61107
0.7952	Intermediate Similarity	NPC289486
0.7952	Intermediate Similarity	NPC477447
0.7935	Intermediate Similarity	NPC108371
0.7935	Intermediate Similarity	NPC470030
0.7927	Intermediate Similarity	NPC16449
0.7927	Intermediate Similarity	NPC472853
0.7912	Intermediate Similarity	NPC470591
0.7901	Intermediate Similarity	NPC199965
0.7901	Intermediate Similarity	NPC476732
0.7895	Intermediate Similarity	NPC474756
0.7895	Intermediate Similarity	NPC472741
0.7889	Intermediate Similarity	NPC241047
0.7889	Intermediate Similarity	NPC57964
0.7889	Intermediate Similarity	NPC94582
0.7882	Intermediate Similarity	NPC290612
0.7875	Intermediate Similarity	NPC470145
0.7865	Intermediate Similarity	NPC472232
0.7865	Intermediate Similarity	NPC472231
0.7865	Intermediate Similarity	NPC35164
0.7857	Intermediate Similarity	NPC473742
0.7857	Intermediate Similarity	NPC470070
0.7849	Intermediate Similarity	NPC476839
0.7849	Intermediate Similarity	NPC476512
0.7849	Intermediate Similarity	NPC476838
0.7849	Intermediate Similarity	NPC475574
0.7849	Intermediate Similarity	NPC472081
0.7849	Intermediate Similarity	NPC108227
0.7848	Intermediate Similarity	NPC167702
0.7848	Intermediate Similarity	NPC10476
0.7848	Intermediate Similarity	NPC280026
0.7848	Intermediate Similarity	NPC192501
0.7848	Intermediate Similarity	NPC228994
0.7841	Intermediate Similarity	NPC279329
0.7838	Intermediate Similarity	NPC159654
0.7838	Intermediate Similarity	NPC167995
0.7838	Intermediate Similarity	NPC118937
0.7838	Intermediate Similarity	NPC281540

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476176 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	3098
0.2-0.3	3765
0.3-0.4	1336
0.4-0.5	294
0.5-0.6	212
0.6-0.7	163
0.7-0.8	25
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8354	Intermediate Similarity	NPD6114	Approved
0.8354	Intermediate Similarity	NPD6115	Approved
0.8354	Intermediate Similarity	NPD6118	Approved
0.8354	Intermediate Similarity	NPD6697	Approved
0.8228	Intermediate Similarity	NPD6116	Phase 1
0.8148	Intermediate Similarity	NPD6928	Phase 2
0.8101	Intermediate Similarity	NPD6117	Approved
0.7848	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD3702	Approved
0.7692	Intermediate Similarity	NPD4787	Phase 1
0.7595	Intermediate Similarity	NPD5777	Approved
0.7375	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD8034	Phase 2
0.7363	Intermediate Similarity	NPD8035	Phase 2
0.7317	Intermediate Similarity	NPD3703	Phase 2
0.7283	Intermediate Similarity	NPD8171	Discontinued
0.7263	Intermediate Similarity	NPD7638	Approved
0.725	Intermediate Similarity	NPD4245	Approved
0.725	Intermediate Similarity	NPD4244	Approved
0.7215	Intermediate Similarity	NPD5360	Phase 3
0.7215	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7639	Approved
0.7188	Intermediate Similarity	NPD7640	Approved
0.716	Intermediate Similarity	NPD6081	Approved
0.7125	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD3698	Phase 2
0.7125	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD7525	Registered
0.7079	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7632	Discontinued
0.6962	Remote Similarity	NPD4224	Phase 2
0.6947	Remote Similarity	NPD7991	Discontinued
0.69	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6675	Approved
0.6832	Remote Similarity	NPD7128	Approved
0.6832	Remote Similarity	NPD5739	Approved
0.6832	Remote Similarity	NPD6402	Approved
0.6829	Remote Similarity	NPD4789	Approved
0.6768	Remote Similarity	NPD1700	Approved
0.6759	Remote Similarity	NPD7327	Approved
0.6759	Remote Similarity	NPD7328	Approved
0.6747	Remote Similarity	NPD4758	Discontinued
0.6737	Remote Similarity	NPD6399	Phase 3
0.6699	Remote Similarity	NPD7320	Approved
0.6699	Remote Similarity	NPD6881	Approved
0.6699	Remote Similarity	NPD6899	Approved
0.6697	Remote Similarity	NPD7516	Approved
0.6667	Remote Similarity	NPD6008	Approved
0.6667	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3669	Approved
0.6667	Remote Similarity	NPD5364	Discontinued
0.6667	Remote Similarity	NPD8418	Phase 2
0.6636	Remote Similarity	NPD8377	Approved
0.6636	Remote Similarity	NPD8294	Approved
0.6635	Remote Similarity	NPD6373	Approved
0.6635	Remote Similarity	NPD6372	Approved
0.6625	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD5701	Approved
0.6602	Remote Similarity	NPD5697	Approved
0.6596	Remote Similarity	NPD6051	Approved
0.6577	Remote Similarity	NPD8380	Approved
0.6577	Remote Similarity	NPD8335	Approved
0.6577	Remote Similarity	NPD8378	Approved
0.6577	Remote Similarity	NPD8033	Approved
0.6577	Remote Similarity	NPD8296	Approved
0.6577	Remote Similarity	NPD8379	Approved
0.6571	Remote Similarity	NPD7290	Approved
0.6571	Remote Similarity	NPD7102	Approved
0.6571	Remote Similarity	NPD6883	Approved
0.6542	Remote Similarity	NPD8133	Approved
0.6542	Remote Similarity	NPD4632	Approved
0.6538	Remote Similarity	NPD6011	Approved
0.6509	Remote Similarity	NPD6649	Approved
0.6509	Remote Similarity	NPD6869	Approved
0.6509	Remote Similarity	NPD6847	Approved
0.6509	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD8130	Phase 1
0.6509	Remote Similarity	NPD6650	Approved
0.6509	Remote Similarity	NPD6617	Approved
0.6484	Remote Similarity	NPD4788	Approved
0.6477	Remote Similarity	NPD3671	Phase 1
0.6476	Remote Similarity	NPD6013	Approved
0.6476	Remote Similarity	NPD6014	Approved
0.6476	Remote Similarity	NPD6012	Approved
0.6465	Remote Similarity	NPD6083	Phase 2
0.6465	Remote Similarity	NPD6084	Phase 2
0.6452	Remote Similarity	NPD8308	Discontinued
0.6449	Remote Similarity	NPD6882	Approved
0.6449	Remote Similarity	NPD8297	Approved
0.6395	Remote Similarity	NPD1811	Approved
0.6395	Remote Similarity	NPD1810	Approved
0.6392	Remote Similarity	NPD4202	Approved
0.6364	Remote Similarity	NPD6009	Approved
0.6354	Remote Similarity	NPD6701	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD6700	Approved
0.6348	Remote Similarity	NPD7507	Approved
0.6339	Remote Similarity	NPD6319	Approved
0.6333	Remote Similarity	NPD4748	Discontinued
0.6327	Remote Similarity	NPD7748	Approved
0.6316	Remote Similarity	NPD7604	Phase 2
0.6316	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.63	Remote Similarity	NPD4755	Approved
0.63	Remote Similarity	NPD7902	Approved
0.6296	Remote Similarity	NPD371	Approved
0.6292	Remote Similarity	NPD4238	Approved
0.6292	Remote Similarity	NPD4802	Phase 2
0.6289	Remote Similarity	NPD6702	Approved
0.6289	Remote Similarity	NPD6703	Approved
0.6286	Remote Similarity	NPD7646	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD5983	Phase 2
0.6283	Remote Similarity	NPD7503	Approved
0.6277	Remote Similarity	NPD7146	Approved
0.6277	Remote Similarity	NPD6409	Approved
0.6277	Remote Similarity	NPD6684	Approved
0.6277	Remote Similarity	NPD5330	Approved
0.6277	Remote Similarity	NPD7521	Approved
0.6277	Remote Similarity	NPD7334	Approved
0.6273	Remote Similarity	NPD6940	Discontinued
0.6263	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD5695	Phase 3
0.6261	Remote Similarity	NPD7492	Approved
0.625	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD7736	Approved
0.6238	Remote Similarity	NPD5696	Approved
0.6237	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD2686	Approved
0.6235	Remote Similarity	NPD2687	Approved
0.6235	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD2254	Approved
0.6226	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD6616	Approved
0.6207	Remote Similarity	NPD6336	Discontinued
0.6203	Remote Similarity	NPD3198	Approved
0.6195	Remote Similarity	NPD6054	Approved
0.6195	Remote Similarity	NPD6059	Approved
0.6186	Remote Similarity	NPD7319	Approved
0.6176	Remote Similarity	NPD5285	Approved
0.6176	Remote Similarity	NPD5286	Approved
0.6176	Remote Similarity	NPD4700	Approved
0.6176	Remote Similarity	NPD4696	Approved
0.6168	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD4243	Approved
0.6161	Remote Similarity	NPD6335	Approved
0.6154	Remote Similarity	NPD7078	Approved
0.6154	Remote Similarity	NPD8293	Discontinued
0.6146	Remote Similarity	NPD6903	Approved
0.6136	Remote Similarity	NPD6942	Approved
0.6136	Remote Similarity	NPD7339	Approved
0.6132	Remote Similarity	NPD6412	Phase 2
0.6129	Remote Similarity	NPD6695	Phase 3
0.6126	Remote Similarity	NPD6274	Approved
0.6122	Remote Similarity	NPD7515	Phase 2
0.6117	Remote Similarity	NPD5223	Approved
0.6111	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD7100	Approved
0.6106	Remote Similarity	NPD7101	Approved
0.6105	Remote Similarity	NPD6098	Approved
0.6087	Remote Similarity	NPD1779	Approved
0.6087	Remote Similarity	NPD1780	Approved
0.6087	Remote Similarity	NPD6370	Approved
0.6082	Remote Similarity	NPD6904	Approved
0.6082	Remote Similarity	NPD5328	Approved
0.6082	Remote Similarity	NPD6673	Approved
0.6082	Remote Similarity	NPD6080	Approved
0.6071	Remote Similarity	NPD6317	Approved
0.6064	Remote Similarity	NPD4786	Approved
0.6058	Remote Similarity	NPD5211	Phase 2
0.6058	Remote Similarity	NPD5224	Approved
0.6058	Remote Similarity	NPD5225	Approved
0.6058	Remote Similarity	NPD5226	Approved
0.6058	Remote Similarity	NPD4633	Approved
0.6044	Remote Similarity	NPD7645	Phase 2
0.6044	Remote Similarity	NPD4195	Approved
0.6023	Remote Similarity	NPD4784	Approved
0.6023	Remote Similarity	NPD4785	Approved
0.6019	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD6313	Approved
0.6018	Remote Similarity	NPD6314	Approved
0.6	Remote Similarity	NPD7900	Approved
0.6	Remote Similarity	NPD7911	Approved
0.6	Remote Similarity	NPD6016	Approved
0.6	Remote Similarity	NPD6909	Approved
0.6	Remote Similarity	NPD4754	Approved
0.6	Remote Similarity	NPD6705	Phase 1
0.6	Remote Similarity	NPD5174	Approved
0.6	Remote Similarity	NPD6015	Approved
0.6	Remote Similarity	NPD7912	Approved
0.6	Remote Similarity	NPD7986	Approved
0.6	Remote Similarity	NPD6908	Approved
0.6	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5175	Approved
0.6	Remote Similarity	NPD7987	Approved
0.5979	Remote Similarity	NPD6672	Approved
0.5979	Remote Similarity	NPD5737	Approved
0.5963	Remote Similarity	NPD4634	Approved
0.596	Remote Similarity	NPD7637	Suspended
0.596	Remote Similarity	NPD5281	Approved

Structure

NPC476176 OpenBabel07101718192D 29 32 0 0 1 0 0 0 0 0999 V2000 -0.4258 -3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.0707 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 -0.7014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0108 -0.7200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8868 -1.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2471 0.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0869 -2.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -1.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -1.2329 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 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 16 26 2 0 0 0 0 16 29 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 6 0 0 0 18 24 1 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 20 24 1 1 0 0 0 20 29 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 23 5 1 1 0 0 0 23 27 1 0 0 0 0 24 12 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	45270503
ChEMBL	CHEMBL551239
ZINC

Physicochemical Properties

Molecular Weight:	406.27
ALogP:	0.3458
MLogP:	3.55
XLogP:	5.287
# Rotatable Bonds:	11
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	29

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