NPASS Natural Product

Natural Product: NPC99510

Natural Product ID:	NPC99510
Common Name:	7Alpha,10Alpha-Dihydroxy-1Beta-Methoxyeremophil-11(13)-En-12,8Beta-Olide
IUPAC Name:	(3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
Synonyms:
Molecular Formula:	C16H24O5
Standard InCHIKey:	BWYFZWWPWDWCAY-HFTAAXPDSA-N
Standard InCHI:	InChI=1S/C16H24O5/c1-9-5-6-11(20-4)16(19)7-12-15(18,8-14(9,16)3)10(2)13(17)21-12/h9,11-12,18-19H,2,5-8H2,1,3-4H3/t9-,11+,12+,14+,15-,16-/m0/s1
Canonical SMILES:	CO[C@@H]1CC[C@@H]([C@@]2([C@]1(O)C[C@H]1OC(=O)C(=C)[C@]1(C2)O)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
NPO33420	xylaria sp. bcc 21097	Species	Xylariaceae	Eukaryota				PMID[20155932]

Biological Activity

Activity Type	# Activity
IC50	6
MIC	1

Activity Type	# Activity
Cell Line	4
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	15000	nM	19928902
NPT91	Cell Line	KB	Homo sapiens	IC50	=	21000	nM	19928902
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	42000	nM	17630726
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	169000	nM	17630726
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	8100	nM	PubChem BioAssay data set
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	3800	nM	17506585
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	3900	nM	23317013

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 NPC99510 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	159
0.1-0.2	1002
0.2-0.3	3008
0.3-0.4	4679
0.4-0.5	9754
0.5-0.6	5720
0.6-0.7	4657
0.7-0.8	1783
0.8-0.85	94
0.85-0.9	27
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9792	High Similarity	NPC72842
0.9691	High Similarity	NPC283850
0.9388	High Similarity	NPC61442
0.9167	High Similarity	NPC473964
0.9072	High Similarity	NPC473963
0.902	High Similarity	NPC37628
0.899	High Similarity	NPC308824
0.8969	High Similarity	NPC93245
0.8922	High Similarity	NPC284732
0.8922	High Similarity	NPC78966
0.8878	High Similarity	NPC474395
0.8866	High Similarity	NPC259042
0.8866	High Similarity	NPC157686
0.8812	High Similarity	NPC156681
0.8774	High Similarity	NPC477126
0.8763	High Similarity	NPC225474
0.8763	High Similarity	NPC148000
0.8763	High Similarity	NPC469596
0.8763	High Similarity	NPC24861
0.8725	High Similarity	NPC146731
0.8713	High Similarity	NPC164551
0.87	High Similarity	NPC477656
0.8687	High Similarity	NPC136781
0.8679	High Similarity	NPC269530
0.8673	High Similarity	NPC90014
0.8646	High Similarity	NPC475776
0.8614	High Similarity	NPC475958
0.8614	High Similarity	NPC242666
0.8586	High Similarity	NPC284518
0.8544	High Similarity	NPC296950
0.8515	High Similarity	NPC477655
0.8515	High Similarity	NPC47024
0.85	High Similarity	NPC474921
0.8447	Intermediate Similarity	NPC159533
0.8431	Intermediate Similarity	NPC98225
0.8431	Intermediate Similarity	NPC111292
0.8416	Intermediate Similarity	NPC476807
0.8416	Intermediate Similarity	NPC476806
0.8411	Intermediate Similarity	NPC157476
0.8396	Intermediate Similarity	NPC474243
0.8381	Intermediate Similarity	NPC187435
0.8381	Intermediate Similarity	NPC67321
0.8364	Intermediate Similarity	NPC58662
0.8351	Intermediate Similarity	NPC116620
0.8351	Intermediate Similarity	NPC194642
0.8333	Intermediate Similarity	NPC175293
0.8333	Intermediate Similarity	NPC42658
0.8333	Intermediate Similarity	NPC472002
0.8318	Intermediate Similarity	NPC235014
0.8302	Intermediate Similarity	NPC231278
0.8302	Intermediate Similarity	NPC218123
0.8302	Intermediate Similarity	NPC208461
0.8302	Intermediate Similarity	NPC289702
0.8302	Intermediate Similarity	NPC273155
0.8302	Intermediate Similarity	NPC112895
0.83	Intermediate Similarity	NPC56369
0.8283	Intermediate Similarity	NPC147272
0.8241	Intermediate Similarity	NPC474846
0.8241	Intermediate Similarity	NPC469655
0.8241	Intermediate Similarity	NPC469656
0.8241	Intermediate Similarity	NPC94650
0.8235	Intermediate Similarity	NPC216478
0.8229	Intermediate Similarity	NPC9231
0.8218	Intermediate Similarity	NPC165528
0.8218	Intermediate Similarity	NPC228766
0.8218	Intermediate Similarity	NPC256227
0.8208	Intermediate Similarity	NPC166993
0.82	Intermediate Similarity	NPC471446
0.82	Intermediate Similarity	NPC473434
0.82	Intermediate Similarity	NPC66581
0.82	Intermediate Similarity	NPC474841
0.8198	Intermediate Similarity	NPC470775
0.8198	Intermediate Similarity	NPC176513
0.8198	Intermediate Similarity	NPC469684
0.819	Intermediate Similarity	NPC477127
0.8182	Intermediate Similarity	NPC117712
0.8163	Intermediate Similarity	NPC77001
0.8163	Intermediate Similarity	NPC253618
0.8148	Intermediate Similarity	NPC474567
0.8144	Intermediate Similarity	NPC305029
0.8144	Intermediate Similarity	NPC181103
0.8137	Intermediate Similarity	NPC199099
0.8131	Intermediate Similarity	NPC306265
0.8131	Intermediate Similarity	NPC94377
0.8131	Intermediate Similarity	NPC255082
0.8125	Intermediate Similarity	NPC478205
0.8125	Intermediate Similarity	NPC478206
0.8125	Intermediate Similarity	NPC108581
0.8113	Intermediate Similarity	NPC200957
0.8113	Intermediate Similarity	NPC138908
0.8108	Intermediate Similarity	NPC270478
0.8095	Intermediate Similarity	NPC209298
0.8095	Intermediate Similarity	NPC277074
0.8091	Intermediate Similarity	NPC478212
0.8091	Intermediate Similarity	NPC89018
0.8087	Intermediate Similarity	NPC67251
0.8081	Intermediate Similarity	NPC153853
0.8073	Intermediate Similarity	NPC29505
0.8061	Intermediate Similarity	NPC50847
0.8058	Intermediate Similarity	NPC124512
0.8058	Intermediate Similarity	NPC159763
0.8058	Intermediate Similarity	NPC278386
0.8056	Intermediate Similarity	NPC102741
0.8056	Intermediate Similarity	NPC42662
0.8056	Intermediate Similarity	NPC299590
0.8056	Intermediate Similarity	NPC154906
0.8053	Intermediate Similarity	NPC230513
0.8041	Intermediate Similarity	NPC185638
0.8041	Intermediate Similarity	NPC85698
0.8037	Intermediate Similarity	NPC180744
0.8036	Intermediate Similarity	NPC13713
0.8036	Intermediate Similarity	NPC287343
0.8036	Intermediate Similarity	NPC122033
0.8036	Intermediate Similarity	NPC478204
0.8036	Intermediate Similarity	NPC98249
0.8036	Intermediate Similarity	NPC470854
0.8036	Intermediate Similarity	NPC474654
0.8036	Intermediate Similarity	NPC53396
0.8036	Intermediate Similarity	NPC97908
0.8019	Intermediate Similarity	NPC301787
0.8018	Intermediate Similarity	NPC88867
0.8018	Intermediate Similarity	NPC226608
0.8018	Intermediate Similarity	NPC73314
0.8017	Intermediate Similarity	NPC24651
0.8	Intermediate Similarity	NPC476081
0.8	Intermediate Similarity	NPC295791
0.8	Intermediate Similarity	NPC473397
0.7982	Intermediate Similarity	NPC100908
0.7982	Intermediate Similarity	NPC154491
0.7982	Intermediate Similarity	NPC471093
0.7982	Intermediate Similarity	NPC112038
0.7982	Intermediate Similarity	NPC5103
0.7982	Intermediate Similarity	NPC268530
0.7982	Intermediate Similarity	NPC253906
0.7982	Intermediate Similarity	NPC85391
0.7981	Intermediate Similarity	NPC470388
0.7965	Intermediate Similarity	NPC470776
0.7965	Intermediate Similarity	NPC251310
0.7965	Intermediate Similarity	NPC240509
0.7965	Intermediate Similarity	NPC284707
0.7963	Intermediate Similarity	NPC151393
0.7963	Intermediate Similarity	NPC473410
0.7963	Intermediate Similarity	NPC471094
0.7963	Intermediate Similarity	NPC469984
0.7963	Intermediate Similarity	NPC181994
0.7963	Intermediate Similarity	NPC63841
0.7961	Intermediate Similarity	NPC111348
0.7949	Intermediate Similarity	NPC293112
0.7946	Intermediate Similarity	NPC154363
0.7946	Intermediate Similarity	NPC470466
0.7946	Intermediate Similarity	NPC471816
0.7946	Intermediate Similarity	NPC234858
0.7946	Intermediate Similarity	NPC477509
0.7946	Intermediate Similarity	NPC471127
0.7946	Intermediate Similarity	NPC207217
0.7946	Intermediate Similarity	NPC179626
0.7944	Intermediate Similarity	NPC56656
0.7944	Intermediate Similarity	NPC472655
0.7944	Intermediate Similarity	NPC222833
0.7941	Intermediate Similarity	NPC471624
0.7941	Intermediate Similarity	NPC197158
0.7928	Intermediate Similarity	NPC94509
0.7928	Intermediate Similarity	NPC471252
0.7925	Intermediate Similarity	NPC122811
0.7925	Intermediate Similarity	NPC474822
0.7925	Intermediate Similarity	NPC87927
0.7921	Intermediate Similarity	NPC199543
0.7913	Intermediate Similarity	NPC67569
0.7913	Intermediate Similarity	NPC4021
0.7913	Intermediate Similarity	NPC159456
0.7909	Intermediate Similarity	NPC97939
0.7909	Intermediate Similarity	NPC247031
0.7909	Intermediate Similarity	NPC100329
0.7909	Intermediate Similarity	NPC56025
0.7909	Intermediate Similarity	NPC304180
0.7909	Intermediate Similarity	NPC213320
0.7909	Intermediate Similarity	NPC179798
0.7909	Intermediate Similarity	NPC132790
0.7905	Intermediate Similarity	NPC46848
0.7895	Intermediate Similarity	NPC470186
0.7895	Intermediate Similarity	NPC470777
0.7895	Intermediate Similarity	NPC312536
0.789	Intermediate Similarity	NPC274827
0.789	Intermediate Similarity	NPC252679
0.789	Intermediate Similarity	NPC131903
0.789	Intermediate Similarity	NPC118721
0.7885	Intermediate Similarity	NPC78427
0.7885	Intermediate Similarity	NPC16911
0.7879	Intermediate Similarity	NPC471221
0.7876	Intermediate Similarity	NPC473590
0.7876	Intermediate Similarity	NPC473656
0.7876	Intermediate Similarity	NPC296822
0.7876	Intermediate Similarity	NPC27999
0.7876	Intermediate Similarity	NPC55296
0.7876	Intermediate Similarity	NPC477116
0.7876	Intermediate Similarity	NPC473968
0.7876	Intermediate Similarity	NPC10721
0.787	Intermediate Similarity	NPC471474
0.787	Intermediate Similarity	NPC112780
0.787	Intermediate Similarity	NPC67745

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99510 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	1768
0.2-0.3	3516
0.3-0.4	2349
0.4-0.5	871
0.5-0.6	318
0.6-0.7	157
0.7-0.8	14
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8302	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD4225	Approved
0.8056	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7982	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7565	Intermediate Similarity	NPD7115	Discovery
0.7458	Intermediate Similarity	NPD6921	Approved
0.7248	Intermediate Similarity	NPD5344	Discontinued
0.7168	Intermediate Similarity	NPD6686	Approved
0.7156	Intermediate Similarity	NPD7640	Approved
0.7156	Intermediate Similarity	NPD7639	Approved
0.7155	Intermediate Similarity	NPD8133	Approved
0.7083	Intermediate Similarity	NPD6319	Approved
0.7064	Intermediate Similarity	NPD7638	Approved
0.7043	Intermediate Similarity	NPD6371	Approved
0.704	Intermediate Similarity	NPD7319	Approved
0.7	Intermediate Similarity	NPD6648	Approved
0.6981	Remote Similarity	NPD8035	Phase 2
0.6981	Remote Similarity	NPD8034	Phase 2
0.6957	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD1700	Approved
0.693	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7632	Discontinued
0.6864	Remote Similarity	NPD4632	Approved
0.686	Remote Similarity	NPD7516	Approved
0.6855	Remote Similarity	NPD7492	Approved
0.6842	Remote Similarity	NPD6008	Approved
0.6833	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD6054	Approved
0.68	Remote Similarity	NPD6616	Approved
0.68	Remote Similarity	NPD7507	Approved
0.6777	Remote Similarity	NPD7328	Approved
0.6777	Remote Similarity	NPD7327	Approved
0.6759	Remote Similarity	NPD6399	Phase 3
0.6748	Remote Similarity	NPD8513	Phase 3
0.6748	Remote Similarity	NPD8516	Approved
0.6748	Remote Similarity	NPD6015	Approved
0.6748	Remote Similarity	NPD8515	Approved
0.6748	Remote Similarity	NPD8517	Approved
0.6748	Remote Similarity	NPD6016	Approved
0.6746	Remote Similarity	NPD7078	Approved
0.6731	Remote Similarity	NPD1694	Approved
0.6694	Remote Similarity	NPD6370	Approved
0.6694	Remote Similarity	NPD5988	Approved
0.6693	Remote Similarity	NPD7736	Approved
0.6667	Remote Similarity	NPD6059	Approved
0.6667	Remote Similarity	NPD7902	Approved
0.664	Remote Similarity	NPD8328	Phase 3
0.6639	Remote Similarity	NPD8297	Approved
0.6638	Remote Similarity	NPD5697	Approved
0.6636	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD8293	Discontinued
0.661	Remote Similarity	NPD4634	Approved
0.6602	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD6899	Approved
0.6581	Remote Similarity	NPD6881	Approved
0.6574	Remote Similarity	NPD46	Approved
0.6574	Remote Similarity	NPD6698	Approved
0.6571	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD6009	Approved
0.6555	Remote Similarity	NPD6649	Approved
0.6555	Remote Similarity	NPD6650	Approved
0.6552	Remote Similarity	NPD5739	Approved
0.6552	Remote Similarity	NPD6675	Approved
0.6552	Remote Similarity	NPD6402	Approved
0.6552	Remote Similarity	NPD7128	Approved
0.6545	Remote Similarity	NPD5282	Discontinued
0.6545	Remote Similarity	NPD7748	Approved
0.6525	Remote Similarity	NPD6012	Approved
0.6525	Remote Similarity	NPD6373	Approved
0.6525	Remote Similarity	NPD6013	Approved
0.6525	Remote Similarity	NPD6372	Approved
0.6525	Remote Similarity	NPD6014	Approved
0.6514	Remote Similarity	NPD7637	Suspended
0.6509	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD6412	Phase 2
0.6496	Remote Similarity	NPD5701	Approved
0.6484	Remote Similarity	NPD8074	Phase 3
0.648	Remote Similarity	NPD8380	Approved
0.648	Remote Similarity	NPD8296	Approved
0.648	Remote Similarity	NPD8033	Approved
0.648	Remote Similarity	NPD8379	Approved
0.648	Remote Similarity	NPD8335	Approved
0.648	Remote Similarity	NPD8378	Approved
0.648	Remote Similarity	NPD5983	Phase 2
0.6471	Remote Similarity	NPD7290	Approved
0.6471	Remote Similarity	NPD7102	Approved
0.6471	Remote Similarity	NPD6883	Approved
0.6455	Remote Similarity	NPD5778	Approved
0.6455	Remote Similarity	NPD5779	Approved
0.6449	Remote Similarity	NPD7524	Approved
0.6441	Remote Similarity	NPD6011	Approved
0.6441	Remote Similarity	NPD7320	Approved
0.6435	Remote Similarity	NPD5211	Phase 2
0.6417	Remote Similarity	NPD6847	Approved
0.6417	Remote Similarity	NPD6869	Approved
0.6417	Remote Similarity	NPD8130	Phase 1
0.6417	Remote Similarity	NPD6617	Approved
0.6417	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.64	Remote Similarity	NPD8294	Approved
0.64	Remote Similarity	NPD8377	Approved
0.6396	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD7900	Approved
0.6378	Remote Similarity	NPD7604	Phase 2
0.6373	Remote Similarity	NPD6114	Approved
0.6373	Remote Similarity	NPD6115	Approved
0.6373	Remote Similarity	NPD6697	Approved
0.6373	Remote Similarity	NPD6118	Approved
0.6364	Remote Similarity	NPD7983	Approved
0.6364	Remote Similarity	NPD7515	Phase 2
0.6364	Remote Similarity	NPD6882	Approved
0.6355	Remote Similarity	NPD3618	Phase 1
0.6349	Remote Similarity	NPD7503	Approved
0.633	Remote Similarity	NPD1695	Approved
0.6325	Remote Similarity	NPD5141	Approved
0.6316	Remote Similarity	NPD5696	Approved
0.6279	Remote Similarity	NPD6336	Discontinued
0.6275	Remote Similarity	NPD6116	Phase 1
0.6273	Remote Similarity	NPD5785	Approved
0.6261	Remote Similarity	NPD5286	Approved
0.6261	Remote Similarity	NPD5285	Approved
0.6261	Remote Similarity	NPD4696	Approved
0.623	Remote Similarity	NPD6053	Discontinued
0.6228	Remote Similarity	NPD6083	Phase 2
0.6228	Remote Similarity	NPD4755	Approved
0.6228	Remote Similarity	NPD6084	Phase 2
0.6216	Remote Similarity	NPD6411	Approved
0.621	Remote Similarity	NPD6274	Approved
0.6195	Remote Similarity	NPD5695	Phase 3
0.6195	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD6033	Approved
0.6176	Remote Similarity	NPD6117	Approved
0.6174	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD4202	Approved
0.6154	Remote Similarity	NPD5225	Approved
0.6154	Remote Similarity	NPD5226	Approved
0.6154	Remote Similarity	NPD4633	Approved
0.6154	Remote Similarity	NPD5224	Approved
0.6148	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD3573	Approved
0.6132	Remote Similarity	NPD3667	Approved
0.6126	Remote Similarity	NPD7838	Discovery
0.6121	Remote Similarity	NPD4700	Approved
0.6119	Remote Similarity	NPD6845	Suspended
0.6102	Remote Similarity	NPD5175	Approved
0.6102	Remote Similarity	NPD5174	Approved
0.6094	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD6695	Phase 3
0.6075	Remote Similarity	NPD4788	Approved
0.6071	Remote Similarity	NPD5693	Phase 1
0.6071	Remote Similarity	NPD6079	Approved
0.6068	Remote Similarity	NPD4159	Approved
0.6068	Remote Similarity	NPD5223	Approved
0.6063	Remote Similarity	NPD7100	Approved
0.6063	Remote Similarity	NPD7101	Approved
0.6055	Remote Similarity	NPD7146	Approved
0.6055	Remote Similarity	NPD7334	Approved
0.6055	Remote Similarity	NPD6409	Approved
0.6055	Remote Similarity	NPD5330	Approved
0.6055	Remote Similarity	NPD6684	Approved
0.6055	Remote Similarity	NPD7521	Approved
0.6045	Remote Similarity	NPD7260	Phase 2
0.6036	Remote Similarity	NPD6101	Approved
0.6036	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD5328	Approved
0.6032	Remote Similarity	NPD6317	Approved
0.6019	Remote Similarity	NPD4786	Approved
0.6	Remote Similarity	NPD6067	Discontinued
0.6	Remote Similarity	NPD5222	Approved
0.6	Remote Similarity	NPD4697	Phase 3
0.6	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5221	Approved
0.5984	Remote Similarity	NPD6314	Approved
0.5984	Remote Similarity	NPD6335	Approved
0.5984	Remote Similarity	NPD6313	Approved
0.5982	Remote Similarity	NPD3168	Discontinued
0.598	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.597	Remote Similarity	NPD5956	Approved
0.5965	Remote Similarity	NPD6001	Approved
0.5948	Remote Similarity	NPD5173	Approved
0.5946	Remote Similarity	NPD6672	Approved
0.5946	Remote Similarity	NPD5737	Approved
0.5946	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD6903	Approved
0.5929	Remote Similarity	NPD5284	Approved
0.5929	Remote Similarity	NPD5281	Approved
0.5926	Remote Similarity	NPD3669	Approved
0.5926	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD3702	Approved
0.5922	Remote Similarity	NPD3703	Phase 2
0.5917	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.5913	Remote Similarity	NPD4629	Approved
0.5913	Remote Similarity	NPD5210	Approved
0.5902	Remote Similarity	NPD4729	Approved
0.5902	Remote Similarity	NPD5128	Approved
0.5902	Remote Similarity	NPD4730	Approved
0.5893	Remote Similarity	NPD4753	Phase 2
0.5888	Remote Similarity	NPD1780	Approved

Structure

NPC99510 OpenBabel07101718232D 21 23 0 0 1 0 0 0 0 0999 V2000 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -2.2601 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.8660 0.5000 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 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 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 -4.2709 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 6 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 11 20 1 0 0 0 0 12 15 1 6 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 6 0 0 0 15 18 1 1 0 0 0 16 19 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46211046
ChEMBL	CHEMBL1099250
ZINC

Physicochemical Properties

Molecular Weight:	296.16
ALogP:	-0.2722
MLogP:	2.67
XLogP:	0.968
# Rotatable Bonds:	6
Polar Surface Area:	75.99
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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