NPASS Natural Product

Natural Product: NPC27551

Natural Product ID:	NPC27551
Common Name:	Daedaleaside E
IUPAC Name:	[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Synonyms:	Daedaleaside E
Molecular Formula:	C41H62O11
Standard InCHIKey:	RUAKGNYESYUQPT-KBMCNBBDSA-N
Standard InCHI:	InChI=1S/C41H62O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h21,25,28-30,32-35,37,45-47H,3,11-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37+,39-,40-,41+/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@H](C(=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)CCC(=C)C(C)C)(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)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
NPO32674	daedalea dickisii	Species	Coriolaceae	Eukaryota	fruit			PMID[15974617]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	15000	nM	DrugMatrix in vitro pharmacology data

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 NPC27551 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	163
0.1-0.2	956
0.2-0.3	3287
0.3-0.4	7443
0.4-0.5	8073
0.5-0.6	4065
0.6-0.7	4138
0.7-0.8	2288
0.8-0.85	392
0.85-0.9	73
0.9-0.95	7
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC114961
0.9712	High Similarity	NPC73455
0.9712	High Similarity	NPC200944
0.9505	High Similarity	NPC223741
0.9412	High Similarity	NPC162033
0.9238	High Similarity	NPC129340
0.9231	High Similarity	NPC195708
0.9143	High Similarity	NPC265655
0.9065	High Similarity	NPC233003
0.9048	High Similarity	NPC295389
0.9009	High Similarity	NPC471406
0.8981	High Similarity	NPC260665
0.8981	High Similarity	NPC251309
0.8981	High Similarity	NPC477944
0.8972	High Similarity	NPC285410
0.8972	High Similarity	NPC263827
0.8972	High Similarity	NPC250481
0.8972	High Similarity	NPC292196
0.8962	High Similarity	NPC118225
0.8962	High Similarity	NPC477070
0.8962	High Similarity	NPC477069
0.8932	High Similarity	NPC94919
0.8899	High Similarity	NPC473882
0.8879	High Similarity	NPC475317
0.8879	High Similarity	NPC154856
0.8879	High Similarity	NPC52241
0.885	High Similarity	NPC156789
0.8829	High Similarity	NPC475632
0.8829	High Similarity	NPC86020
0.8796	High Similarity	NPC477073
0.8785	High Similarity	NPC246205
0.8772	High Similarity	NPC160084
0.8761	High Similarity	NPC42675
0.8761	High Similarity	NPC475182
0.875	High Similarity	NPC161738
0.875	High Similarity	NPC319570
0.8727	High Similarity	NPC116024
0.8727	High Similarity	NPC220293
0.8716	High Similarity	NPC130427
0.8716	High Similarity	NPC474265
0.8716	High Similarity	NPC210420
0.8704	High Similarity	NPC106760
0.8696	High Similarity	NPC473474
0.8692	High Similarity	NPC295980
0.8679	High Similarity	NPC210178
0.8679	High Similarity	NPC95243
0.8679	High Similarity	NPC63023
0.8673	High Similarity	NPC475187
0.8661	High Similarity	NPC291564
0.8649	High Similarity	NPC244127
0.8636	High Similarity	NPC477074
0.8621	High Similarity	NPC47113
0.8621	High Similarity	NPC174367
0.8611	High Similarity	NPC137917
0.8609	High Similarity	NPC141196
0.8609	High Similarity	NPC238005
0.8609	High Similarity	NPC1980
0.8609	High Similarity	NPC256983
0.8598	High Similarity	NPC287269
0.8598	High Similarity	NPC293512
0.8596	High Similarity	NPC249553
0.8596	High Similarity	NPC182900
0.8596	High Similarity	NPC202051
0.8585	High Similarity	NPC100955
0.8585	High Similarity	NPC121566
0.8559	High Similarity	NPC471398
0.8559	High Similarity	NPC474557
0.8559	High Similarity	NPC74727
0.8558	High Similarity	NPC167974
0.8545	High Similarity	NPC243572
0.8545	High Similarity	NPC477253
0.8534	High Similarity	NPC248202
0.8532	High Similarity	NPC269095
0.8532	High Similarity	NPC101450
0.8532	High Similarity	NPC78046
0.8532	High Similarity	NPC220984
0.8522	High Similarity	NPC15918
0.8522	High Similarity	NPC169816
0.8522	High Similarity	NPC94072
0.8522	High Similarity	NPC475431
0.8522	High Similarity	NPC28532
0.8522	High Similarity	NPC305771
0.8519	High Similarity	NPC88744
0.8519	High Similarity	NPC224414
0.8496	Intermediate Similarity	NPC239293
0.8487	Intermediate Similarity	NPC213634
0.8482	Intermediate Similarity	NPC279638
0.8468	Intermediate Similarity	NPC102619
0.8462	Intermediate Similarity	NPC198714
0.8462	Intermediate Similarity	NPC93368
0.8455	Intermediate Similarity	NPC114188
0.8455	Intermediate Similarity	NPC470748
0.8455	Intermediate Similarity	NPC191763
0.8455	Intermediate Similarity	NPC269466
0.844	Intermediate Similarity	NPC91583
0.844	Intermediate Similarity	NPC473844
0.844	Intermediate Similarity	NPC167383
0.844	Intermediate Similarity	NPC237503
0.844	Intermediate Similarity	NPC51947
0.844	Intermediate Similarity	NPC204407
0.844	Intermediate Similarity	NPC306746
0.844	Intermediate Similarity	NPC8431
0.844	Intermediate Similarity	NPC57362
0.844	Intermediate Similarity	NPC240125
0.8435	Intermediate Similarity	NPC476543
0.8435	Intermediate Similarity	NPC476545
0.8435	Intermediate Similarity	NPC476544
0.8421	Intermediate Similarity	NPC232258
0.8421	Intermediate Similarity	NPC477071
0.8407	Intermediate Similarity	NPC477252
0.8403	Intermediate Similarity	NPC471407
0.8396	Intermediate Similarity	NPC154452
0.8396	Intermediate Similarity	NPC473928
0.8393	Intermediate Similarity	NPC477580
0.8393	Intermediate Similarity	NPC165439
0.8393	Intermediate Similarity	NPC473898
0.839	Intermediate Similarity	NPC152091
0.8378	Intermediate Similarity	NPC256798
0.8378	Intermediate Similarity	NPC128925
0.8378	Intermediate Similarity	NPC37739
0.8378	Intermediate Similarity	NPC46388
0.8378	Intermediate Similarity	NPC116794
0.8378	Intermediate Similarity	NPC471967
0.8376	Intermediate Similarity	NPC190846
0.8376	Intermediate Similarity	NPC473505
0.8376	Intermediate Similarity	NPC6615
0.8376	Intermediate Similarity	NPC7850
0.8376	Intermediate Similarity	NPC277191
0.8376	Intermediate Similarity	NPC130229
0.8364	Intermediate Similarity	NPC127056
0.8364	Intermediate Similarity	NPC68419
0.8364	Intermediate Similarity	NPC476882
0.8364	Intermediate Similarity	NPC476881
0.8364	Intermediate Similarity	NPC270667
0.8364	Intermediate Similarity	NPC164194
0.8364	Intermediate Similarity	NPC7870
0.8364	Intermediate Similarity	NPC90856
0.8364	Intermediate Similarity	NPC102914
0.8364	Intermediate Similarity	NPC59804
0.8364	Intermediate Similarity	NPC174679
0.8364	Intermediate Similarity	NPC29069
0.8364	Intermediate Similarity	NPC476885
0.8364	Intermediate Similarity	NPC476884
0.8364	Intermediate Similarity	NPC476887
0.8364	Intermediate Similarity	NPC108709
0.8364	Intermediate Similarity	NPC476886
0.8364	Intermediate Similarity	NPC279554
0.8364	Intermediate Similarity	NPC75747
0.8364	Intermediate Similarity	NPC110139
0.8364	Intermediate Similarity	NPC476880
0.8364	Intermediate Similarity	NPC56713
0.8364	Intermediate Similarity	NPC475296
0.8364	Intermediate Similarity	NPC476883
0.8364	Intermediate Similarity	NPC274507
0.8364	Intermediate Similarity	NPC199457
0.8364	Intermediate Similarity	NPC136877
0.8364	Intermediate Similarity	NPC474589
0.8362	Intermediate Similarity	NPC216866
0.8349	Intermediate Similarity	NPC177246
0.8349	Intermediate Similarity	NPC476123
0.8349	Intermediate Similarity	NPC284807
0.8349	Intermediate Similarity	NPC258323
0.8349	Intermediate Similarity	NPC28198
0.8348	Intermediate Similarity	NPC476849
0.8333	Intermediate Similarity	NPC473199
0.8333	Intermediate Similarity	NPC45475
0.8319	Intermediate Similarity	NPC31797
0.8317	Intermediate Similarity	NPC219495
0.8304	Intermediate Similarity	NPC47063
0.8304	Intermediate Similarity	NPC144068
0.8304	Intermediate Similarity	NPC138334
0.8304	Intermediate Similarity	NPC178981
0.8304	Intermediate Similarity	NPC269315
0.8304	Intermediate Similarity	NPC73986
0.8304	Intermediate Similarity	NPC189884
0.8304	Intermediate Similarity	NPC204458
0.8304	Intermediate Similarity	NPC271138
0.8302	Intermediate Similarity	NPC121072
0.8302	Intermediate Similarity	NPC21064
0.8291	Intermediate Similarity	NPC41129
0.8291	Intermediate Similarity	NPC476542
0.8288	Intermediate Similarity	NPC240734
0.8288	Intermediate Similarity	NPC211798
0.8288	Intermediate Similarity	NPC473481
0.8288	Intermediate Similarity	NPC179434
0.8288	Intermediate Similarity	NPC1876
0.8288	Intermediate Similarity	NPC235841
0.8288	Intermediate Similarity	NPC275668
0.8288	Intermediate Similarity	NPC204392
0.8288	Intermediate Similarity	NPC91838
0.8288	Intermediate Similarity	NPC164419
0.8288	Intermediate Similarity	NPC31839
0.8288	Intermediate Similarity	NPC274833
0.8288	Intermediate Similarity	NPC272242
0.8288	Intermediate Similarity	NPC11035
0.8288	Intermediate Similarity	NPC297208
0.8288	Intermediate Similarity	NPC108748
0.8288	Intermediate Similarity	NPC30397
0.8288	Intermediate Similarity	NPC190837
0.8286	Intermediate Similarity	NPC56071

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC27551 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	1582
0.2-0.3	3901
0.3-0.4	2278
0.4-0.5	689
0.5-0.6	230
0.6-0.7	224
0.7-0.8	87
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8952	High Similarity	NPD6412	Phase 2
0.8611	High Similarity	NPD8132	Clinical (unspecified phase)
0.8142	Intermediate Similarity	NPD8133	Approved
0.8018	Intermediate Similarity	NPD6686	Approved
0.8	Intermediate Similarity	NPD7507	Approved
0.7869	Intermediate Similarity	NPD7736	Approved
0.7833	Intermediate Similarity	NPD8328	Phase 3
0.7805	Intermediate Similarity	NPD7319	Approved
0.7787	Intermediate Similarity	NPD8293	Discontinued
0.7778	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7731	Intermediate Similarity	NPD8294	Approved
0.7731	Intermediate Similarity	NPD8377	Approved
0.7712	Intermediate Similarity	NPD7327	Approved
0.7712	Intermediate Similarity	NPD7328	Approved
0.7667	Intermediate Similarity	NPD8380	Approved
0.7667	Intermediate Similarity	NPD8335	Approved
0.7667	Intermediate Similarity	NPD7503	Approved
0.7667	Intermediate Similarity	NPD8379	Approved
0.7667	Intermediate Similarity	NPD8378	Approved
0.7667	Intermediate Similarity	NPD8296	Approved
0.7667	Intermediate Similarity	NPD8033	Approved
0.7647	Intermediate Similarity	NPD7516	Approved
0.7642	Intermediate Similarity	NPD6399	Phase 3
0.7603	Intermediate Similarity	NPD6370	Approved
0.7589	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD8297	Approved
0.7586	Intermediate Similarity	NPD6882	Approved
0.7523	Intermediate Similarity	NPD6083	Phase 2
0.7523	Intermediate Similarity	NPD6084	Phase 2
0.75	Intermediate Similarity	NPD5695	Phase 3
0.748	Intermediate Similarity	NPD7492	Approved
0.7479	Intermediate Similarity	NPD6009	Approved
0.7478	Intermediate Similarity	NPD6373	Approved
0.7478	Intermediate Similarity	NPD6372	Approved
0.7438	Intermediate Similarity	NPD6054	Approved
0.7438	Intermediate Similarity	NPD6319	Approved
0.7438	Intermediate Similarity	NPD6059	Approved
0.7419	Intermediate Similarity	NPD6616	Approved
0.7373	Intermediate Similarity	NPD4632	Approved
0.7368	Intermediate Similarity	NPD6402	Approved
0.7368	Intermediate Similarity	NPD7128	Approved
0.7368	Intermediate Similarity	NPD5739	Approved
0.7368	Intermediate Similarity	NPD6675	Approved
0.736	Intermediate Similarity	NPD7078	Approved
0.735	Intermediate Similarity	NPD6650	Approved
0.735	Intermediate Similarity	NPD6649	Approved
0.7297	Intermediate Similarity	NPD5696	Approved
0.7264	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD6067	Discontinued
0.7241	Intermediate Similarity	NPD7320	Approved
0.7241	Intermediate Similarity	NPD6899	Approved
0.7241	Intermediate Similarity	NPD6881	Approved
0.7238	Intermediate Similarity	NPD5330	Approved
0.7238	Intermediate Similarity	NPD7146	Approved
0.7238	Intermediate Similarity	NPD7521	Approved
0.7238	Intermediate Similarity	NPD7334	Approved
0.7238	Intermediate Similarity	NPD6409	Approved
0.7238	Intermediate Similarity	NPD6684	Approved
0.7236	Intermediate Similarity	NPD6016	Approved
0.7236	Intermediate Similarity	NPD6015	Approved
0.7222	Intermediate Similarity	NPD8034	Phase 2
0.7222	Intermediate Similarity	NPD5281	Approved
0.7222	Intermediate Similarity	NPD5284	Approved
0.7222	Intermediate Similarity	NPD8035	Phase 2
0.7203	Intermediate Similarity	NPD8130	Phase 1
0.7177	Intermediate Similarity	NPD5988	Approved
0.7155	Intermediate Similarity	NPD5701	Approved
0.7155	Intermediate Similarity	NPD5697	Approved
0.7119	Intermediate Similarity	NPD7290	Approved
0.7119	Intermediate Similarity	NPD6883	Approved
0.7119	Intermediate Similarity	NPD7102	Approved
0.7103	Intermediate Similarity	NPD6903	Approved
0.7097	Intermediate Similarity	NPD8515	Approved
0.7097	Intermediate Similarity	NPD8516	Approved
0.7097	Intermediate Similarity	NPD8513	Phase 3
0.7097	Intermediate Similarity	NPD8517	Approved
0.7069	Intermediate Similarity	NPD6008	Approved
0.7059	Intermediate Similarity	NPD6869	Approved
0.7059	Intermediate Similarity	NPD6617	Approved
0.7059	Intermediate Similarity	NPD6847	Approved
0.7059	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7902	Approved
0.7049	Intermediate Similarity	NPD7115	Discovery
0.7048	Intermediate Similarity	NPD3666	Approved
0.7048	Intermediate Similarity	NPD4786	Approved
0.7048	Intermediate Similarity	NPD3665	Phase 1
0.7048	Intermediate Similarity	NPD3133	Approved
0.7037	Intermediate Similarity	NPD4753	Phase 2
0.7034	Intermediate Similarity	NPD6013	Approved
0.7034	Intermediate Similarity	NPD6014	Approved
0.7034	Intermediate Similarity	NPD6012	Approved
0.7	Intermediate Similarity	NPD8171	Discontinued
0.6991	Remote Similarity	NPD7638	Approved
0.6984	Remote Similarity	NPD7604	Phase 2
0.696	Remote Similarity	NPD5983	Phase 2
0.6949	Remote Similarity	NPD6011	Approved
0.6944	Remote Similarity	NPD6672	Approved
0.6944	Remote Similarity	NPD5737	Approved
0.6937	Remote Similarity	NPD7748	Approved
0.693	Remote Similarity	NPD7639	Approved
0.693	Remote Similarity	NPD7640	Approved
0.6917	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD6098	Approved
0.6909	Remote Similarity	NPD6050	Approved
0.6903	Remote Similarity	NPD4755	Approved
0.6899	Remote Similarity	NPD6033	Approved
0.6899	Remote Similarity	NPD8337	Approved
0.6899	Remote Similarity	NPD8336	Approved
0.6881	Remote Similarity	NPD6904	Approved
0.6881	Remote Similarity	NPD6080	Approved
0.6881	Remote Similarity	NPD6673	Approved
0.6875	Remote Similarity	NPD5210	Approved
0.6875	Remote Similarity	NPD4629	Approved
0.6875	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6336	Discontinued
0.686	Remote Similarity	NPD6053	Discontinued
0.6857	Remote Similarity	NPD3667	Approved
0.6847	Remote Similarity	NPD4202	Approved
0.6833	Remote Similarity	NPD4634	Approved
0.6822	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5207	Approved
0.6818	Remote Similarity	NPD5692	Phase 3
0.6794	Remote Similarity	NPD5956	Approved
0.6786	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7900	Approved
0.6783	Remote Similarity	NPD4700	Approved
0.6783	Remote Similarity	NPD4696	Approved
0.6783	Remote Similarity	NPD5285	Approved
0.6783	Remote Similarity	NPD5286	Approved
0.6759	Remote Similarity	NPD5279	Phase 3
0.6759	Remote Similarity	NPD3618	Phase 1
0.6757	Remote Similarity	NPD7515	Phase 2
0.6757	Remote Similarity	NPD5694	Approved
0.6757	Remote Similarity	NPD6411	Approved
0.675	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD5328	Approved
0.6698	Remote Similarity	NPD4223	Phase 3
0.6698	Remote Similarity	NPD4221	Approved
0.6698	Remote Similarity	NPD6435	Approved
0.6694	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6371	Approved
0.6694	Remote Similarity	NPD6274	Approved
0.6692	Remote Similarity	NPD8449	Approved
0.6667	Remote Similarity	NPD7100	Approved
0.6667	Remote Similarity	NPD5225	Approved
0.6667	Remote Similarity	NPD6698	Approved
0.6667	Remote Similarity	NPD46	Approved
0.6667	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5224	Approved
0.6667	Remote Similarity	NPD5211	Phase 2
0.6667	Remote Similarity	NPD5226	Approved
0.6667	Remote Similarity	NPD7101	Approved
0.6667	Remote Similarity	NPD5329	Approved
0.6667	Remote Similarity	NPD4633	Approved
0.6642	Remote Similarity	NPD8450	Suspended
0.6639	Remote Similarity	NPD4768	Approved
0.6639	Remote Similarity	NPD4767	Approved
0.6636	Remote Similarity	NPD5208	Approved
0.6636	Remote Similarity	NPD4788	Approved
0.661	Remote Similarity	NPD5175	Approved
0.661	Remote Similarity	NPD5174	Approved
0.6607	Remote Similarity	NPD6079	Approved
0.6607	Remote Similarity	NPD5693	Phase 1
0.6606	Remote Similarity	NPD4694	Approved
0.6606	Remote Similarity	NPD5690	Phase 2
0.6606	Remote Similarity	NPD5280	Approved
0.6604	Remote Similarity	NPD4139	Approved
0.6604	Remote Similarity	NPD4692	Approved
0.6587	Remote Similarity	NPD6335	Approved
0.6583	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD5223	Approved
0.6577	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD6101	Approved
0.6574	Remote Similarity	NPD4197	Approved
0.6562	Remote Similarity	NPD6908	Approved
0.6562	Remote Similarity	NPD6909	Approved
0.656	Remote Similarity	NPD6940	Discontinued
0.6555	Remote Similarity	NPD5141	Approved
0.6529	Remote Similarity	NPD4730	Approved
0.6529	Remote Similarity	NPD4729	Approved
0.6525	Remote Similarity	NPD7632	Discontinued
0.6522	Remote Similarity	NPD4697	Phase 3
0.6509	Remote Similarity	NPD5368	Approved
0.6508	Remote Similarity	NPD6317	Approved
0.6493	Remote Similarity	NPD7260	Phase 2
0.6491	Remote Similarity	NPD6001	Approved
0.6471	Remote Similarity	NPD4754	Approved
0.6462	Remote Similarity	NPD7122	Discontinued
0.646	Remote Similarity	NPD7983	Approved
0.646	Remote Similarity	NPD7637	Suspended
0.6457	Remote Similarity	NPD6314	Approved
0.6457	Remote Similarity	NPD6313	Approved
0.6455	Remote Similarity	NPD4688	Approved
0.6455	Remote Similarity	NPD4693	Phase 3
0.6455	Remote Similarity	NPD4138	Approved
0.6455	Remote Similarity	NPD4690	Approved
0.6455	Remote Similarity	NPD5205	Approved
0.6455	Remote Similarity	NPD4689	Approved
0.6449	Remote Similarity	NPD5369	Approved
0.6446	Remote Similarity	NPD5954	Clinical (unspecified phase)

Structure

NPC27551 OpenBabel07101718272D 52 56 0 0 1 0 0 0 0 0999 V2000 -3.8234 -3.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -3.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5292 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1690 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5510 1.7748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2420 2.7259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2638 2.9338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5947 2.1907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2564 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 1.2396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4781 -1.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 3.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 3.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 2.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 1.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 0.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 2 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 9 40 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 28 1 0 0 0 0 19 41 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 23 42 2 0 0 0 0 23 49 1 0 0 0 0 24 43 2 0 0 0 0 24 50 1 0 0 0 0 25 12 1 1 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 6 0 0 0 29 20 1 6 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 1 0 0 0 31 38 1 0 0 0 0 31 44 2 0 0 0 0 32 40 1 1 0 0 0 33 34 1 0 0 0 0 33 45 1 1 0 0 0 34 35 1 0 0 0 0 34 46 1 6 0 0 0 35 37 1 0 0 0 0 35 47 1 1 0 0 0 36 48 2 0 0 0 0 36 52 1 0 0 0 0 37 51 1 0 0 0 0 37 52 1 6 0 0 0 39 8 1 1 0 0 0 40 41 1 1 0 0 0 41 10 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11216334
ChEMBL	CHEMBL447568
ZINC

Physicochemical Properties

Molecular Weight:	730.43
ALogP:	1.3422
MLogP:	4.76
XLogP:	5.829
# Rotatable Bonds:	25
Polar Surface Area:	165.89
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	52

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