NPASS Natural Product

Natural Product: NPC474076

Natural Product ID:	NPC474076
Common Name:	Macrocarpal D
IUPAC Name:	5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Synonyms:	Macrocarpal D
Molecular Formula:	C28H40O6
Standard InCHIKey:	VUKIJLQDSQXHDI-HTBABXNNSA-N
Standard InCHI:	InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1
Canonical SMILES:	O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(O)(C)C)CC(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
NPO15388	Eucalyptus globulus	Species	Myrtaceae	Eukaryota	Leaves			PMID[8864235]

Biological Activity

Activity Type	# Activity
MIC	10
Others	3

Activity Type	# Activity
Organism	10
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	0.78	ug/ml	19931461
NPT5408	Organism	Capnocytophaga ochracea	Capnocytophaga ochracea	MIC	=	1.56	ug/ml	PubChem BioAssay data set
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MIC	=	0.39	ug/ml	19783438
NPT2	Others	Unspecified		Inhibition	=	17.3	%	PubChem BioAssay data set
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	3.13	ug/ml	23434030
NPT2	Others	Unspecified		Inhibition	=	78.2	%	3839258
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MIC	=	0.39	ug/ml	14510611
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	=	0.39	ug/ml	14510611
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	0.78	ug/ml	18180357
NPT2	Others	Unspecified		Inhibition	=	99	%	21995542
NPT4829	Organism	Prevotella melaninogenica	Prevotella melaninogenica	MIC	=	1.56	ug/ml	20805391
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	1.56	ug/ml	26214125
NPT1484	Organism	Fusobacterium nucleatum	Fusobacterium nucleatum	MIC	=	6.25	ug/ml	18077425

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 NPC474076 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	211
0.1-0.2	1083
0.2-0.3	1995
0.3-0.4	4572
0.4-0.5	9330
0.5-0.6	5391
0.6-0.7	6068
0.7-0.8	2145
0.8-0.85	79
0.85-0.9	9
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.947	High Similarity	NPC299734
0.9394	High Similarity	NPC244640
0.9394	High Similarity	NPC279291
0.9254	High Similarity	NPC147691
0.9167	High Similarity	NPC474109
0.9104	High Similarity	NPC475917
0.8889	High Similarity	NPC474224
0.8889	High Similarity	NPC474117
0.8769	High Similarity	NPC306288
0.8692	High Similarity	NPC218333
0.8636	High Similarity	NPC475733
0.8571	High Similarity	NPC328983
0.8529	High Similarity	NPC275504
0.8507	High Similarity	NPC316625
0.8507	High Similarity	NPC329205
0.8485	Intermediate Similarity	NPC472029
0.8485	Intermediate Similarity	NPC65761
0.8478	Intermediate Similarity	NPC475088
0.844	Intermediate Similarity	NPC162939
0.8409	Intermediate Similarity	NPC91105
0.8382	Intermediate Similarity	NPC476119
0.8382	Intermediate Similarity	NPC73203
0.8345	Intermediate Similarity	NPC474519
0.8333	Intermediate Similarity	NPC215392
0.8321	Intermediate Similarity	NPC62219
0.8286	Intermediate Similarity	NPC278375
0.8276	Intermediate Similarity	NPC5990
0.8273	Intermediate Similarity	NPC103105
0.8273	Intermediate Similarity	NPC285054
0.8271	Intermediate Similarity	NPC66252
0.8258	Intermediate Similarity	NPC149246
0.8258	Intermediate Similarity	NPC146642
0.8248	Intermediate Similarity	NPC474998
0.8239	Intermediate Similarity	NPC473622
0.8235	Intermediate Similarity	NPC116513
0.8214	Intermediate Similarity	NPC470984
0.8195	Intermediate Similarity	NPC303737
0.8195	Intermediate Similarity	NPC226275
0.8182	Intermediate Similarity	NPC294037
0.8175	Intermediate Similarity	NPC21305
0.8175	Intermediate Similarity	NPC164894
0.8175	Intermediate Similarity	NPC475553
0.8175	Intermediate Similarity	NPC473017
0.8175	Intermediate Similarity	NPC470981
0.8163	Intermediate Similarity	NPC82534
0.8162	Intermediate Similarity	NPC473691
0.8162	Intermediate Similarity	NPC267846
0.8143	Intermediate Similarity	NPC213485
0.8143	Intermediate Similarity	NPC40524
0.8143	Intermediate Similarity	NPC180261
0.8143	Intermediate Similarity	NPC37299
0.8143	Intermediate Similarity	NPC139074
0.8143	Intermediate Similarity	NPC470988
0.8134	Intermediate Similarity	NPC309765
0.8134	Intermediate Similarity	NPC232708
0.8129	Intermediate Similarity	NPC475042
0.812	Intermediate Similarity	NPC229649
0.8112	Intermediate Similarity	NPC255801
0.8112	Intermediate Similarity	NPC322301
0.8112	Intermediate Similarity	NPC477593
0.8102	Intermediate Similarity	NPC72158
0.8102	Intermediate Similarity	NPC23126
0.8102	Intermediate Similarity	NPC266689
0.8102	Intermediate Similarity	NPC162612
0.8102	Intermediate Similarity	NPC30501
0.8102	Intermediate Similarity	NPC98254
0.8102	Intermediate Similarity	NPC103356
0.8102	Intermediate Similarity	NPC169250
0.8102	Intermediate Similarity	NPC105157
0.8102	Intermediate Similarity	NPC100067
0.8102	Intermediate Similarity	NPC190043
0.8092	Intermediate Similarity	NPC174087
0.8092	Intermediate Similarity	NPC230349
0.8088	Intermediate Similarity	NPC290466
0.8088	Intermediate Similarity	NPC477454
0.8071	Intermediate Similarity	NPC185624
0.8071	Intermediate Similarity	NPC175738
0.8058	Intermediate Similarity	NPC17840
0.8058	Intermediate Similarity	NPC247477
0.8043	Intermediate Similarity	NPC221777
0.8042	Intermediate Similarity	NPC470989
0.8042	Intermediate Similarity	NPC470985
0.8042	Intermediate Similarity	NPC194579
0.803	Intermediate Similarity	NPC40649
0.803	Intermediate Similarity	NPC209486
0.8029	Intermediate Similarity	NPC62952
0.8028	Intermediate Similarity	NPC283590
0.8028	Intermediate Similarity	NPC61153
0.8028	Intermediate Similarity	NPC70859
0.8028	Intermediate Similarity	NPC130899
0.8028	Intermediate Similarity	NPC290803
0.8026	Intermediate Similarity	NPC470102
0.8014	Intermediate Similarity	NPC476508
0.8	Intermediate Similarity	NPC99441
0.7987	Intermediate Similarity	NPC245757
0.7987	Intermediate Similarity	NPC304351
0.7972	Intermediate Similarity	NPC474726
0.7972	Intermediate Similarity	NPC475955
0.7972	Intermediate Similarity	NPC191976
0.7958	Intermediate Similarity	NPC474394
0.7958	Intermediate Similarity	NPC16197
0.7958	Intermediate Similarity	NPC166480
0.7958	Intermediate Similarity	NPC282780
0.7945	Intermediate Similarity	NPC11056
0.7945	Intermediate Similarity	NPC37530
0.7945	Intermediate Similarity	NPC477272
0.7943	Intermediate Similarity	NPC27490
0.7931	Intermediate Similarity	NPC477055
0.7931	Intermediate Similarity	NPC477056
0.7931	Intermediate Similarity	NPC471620
0.7929	Intermediate Similarity	NPC259942
0.7929	Intermediate Similarity	NPC470987
0.7929	Intermediate Similarity	NPC21378
0.7919	Intermediate Similarity	NPC476535
0.7917	Intermediate Similarity	NPC474771
0.7917	Intermediate Similarity	NPC65837
0.7917	Intermediate Similarity	NPC53001
0.7917	Intermediate Similarity	NPC71256
0.7917	Intermediate Similarity	NPC474849
0.7917	Intermediate Similarity	NPC477592
0.7917	Intermediate Similarity	NPC149372
0.7917	Intermediate Similarity	NPC222633
0.7917	Intermediate Similarity	NPC178467
0.7917	Intermediate Similarity	NPC156910
0.7902	Intermediate Similarity	NPC470210
0.7899	Intermediate Similarity	NPC473751
0.7895	Intermediate Similarity	NPC283844
0.7891	Intermediate Similarity	NPC474961
0.7891	Intermediate Similarity	NPC74397
0.7891	Intermediate Similarity	NPC111201
0.7891	Intermediate Similarity	NPC157497
0.7891	Intermediate Similarity	NPC81337
0.7891	Intermediate Similarity	NPC285659
0.7887	Intermediate Similarity	NPC215875
0.7887	Intermediate Similarity	NPC15834
0.7887	Intermediate Similarity	NPC48036
0.7877	Intermediate Similarity	NPC270913
0.7877	Intermediate Similarity	NPC470986
0.7872	Intermediate Similarity	NPC324482
0.7872	Intermediate Similarity	NPC41847
0.7862	Intermediate Similarity	NPC475974
0.7862	Intermediate Similarity	NPC472403
0.7862	Intermediate Similarity	NPC87723
0.7857	Intermediate Similarity	NPC474546
0.7857	Intermediate Similarity	NPC92624
0.7852	Intermediate Similarity	NPC476055
0.7847	Intermediate Similarity	NPC84699
0.7847	Intermediate Similarity	NPC118919
0.7847	Intermediate Similarity	NPC101752
0.7838	Intermediate Similarity	NPC325346
0.7838	Intermediate Similarity	NPC297600
0.7838	Intermediate Similarity	NPC276565
0.7836	Intermediate Similarity	NPC161617
0.7832	Intermediate Similarity	NPC270899
0.7832	Intermediate Similarity	NPC477594
0.7829	Intermediate Similarity	NPC476509
0.7826	Intermediate Similarity	NPC201728
0.7826	Intermediate Similarity	NPC262671
0.7823	Intermediate Similarity	NPC289660
0.7823	Intermediate Similarity	NPC164697
0.7823	Intermediate Similarity	NPC82920
0.7823	Intermediate Similarity	NPC187843
0.7823	Intermediate Similarity	NPC471587
0.782	Intermediate Similarity	NPC121259
0.7808	Intermediate Similarity	NPC470671
0.7808	Intermediate Similarity	NPC474487
0.7808	Intermediate Similarity	NPC131130
0.7808	Intermediate Similarity	NPC470672
0.7808	Intermediate Similarity	NPC21350
0.7808	Intermediate Similarity	NPC474504
0.7801	Intermediate Similarity	NPC84772
0.78	Intermediate Similarity	NPC473023
0.7794	Intermediate Similarity	NPC196976
0.7794	Intermediate Similarity	NPC242895
0.7793	Intermediate Similarity	NPC213603
0.7793	Intermediate Similarity	NPC187826
0.7793	Intermediate Similarity	NPC70380
0.7786	Intermediate Similarity	NPC3009
0.7786	Intermediate Similarity	NPC41263
0.7785	Intermediate Similarity	NPC307895
0.7785	Intermediate Similarity	NPC18886
0.7785	Intermediate Similarity	NPC470553
0.7778	Intermediate Similarity	NPC144027
0.7778	Intermediate Similarity	NPC164136
0.7778	Intermediate Similarity	NPC294964
0.7778	Intermediate Similarity	NPC236974
0.7778	Intermediate Similarity	NPC477596
0.7778	Intermediate Similarity	NPC249272
0.7778	Intermediate Similarity	NPC103842
0.777	Intermediate Similarity	NPC316911
0.777	Intermediate Similarity	NPC135524
0.777	Intermediate Similarity	NPC193555
0.777	Intermediate Similarity	NPC316560
0.777	Intermediate Similarity	NPC73061
0.7763	Intermediate Similarity	NPC471114
0.7762	Intermediate Similarity	NPC114183
0.7762	Intermediate Similarity	NPC267205
0.7756	Intermediate Similarity	NPC272196
0.7755	Intermediate Similarity	NPC472601
0.7755	Intermediate Similarity	NPC477956

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474076 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	933
0.2-0.3	1682
0.3-0.4	2863
0.4-0.5	2151
0.5-0.6	1034
0.6-0.7	226
0.7-0.8	35
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
0.7958	Intermediate Similarity	NPD6651	Approved
0.7755	Intermediate Similarity	NPD2800	Approved
0.7733	Intermediate Similarity	NPD2533	Approved
0.7733	Intermediate Similarity	NPD2532	Approved
0.7733	Intermediate Similarity	NPD2534	Approved
0.7603	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD7390	Discontinued
0.7386	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1510	Phase 2
0.7365	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD943	Approved
0.7329	Intermediate Similarity	NPD1240	Approved
0.7273	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1607	Approved
0.7161	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4380	Phase 2
0.7152	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7819	Suspended
0.7125	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7411	Suspended
0.7105	Intermediate Similarity	NPD1549	Phase 2
0.7099	Intermediate Similarity	NPD7075	Discontinued
0.7086	Intermediate Similarity	NPD5405	Approved
0.7086	Intermediate Similarity	NPD5404	Approved
0.7086	Intermediate Similarity	NPD5408	Approved
0.7086	Intermediate Similarity	NPD5406	Approved
0.7083	Intermediate Similarity	NPD1164	Approved
0.7037	Intermediate Similarity	NPD7768	Phase 2
0.703	Intermediate Similarity	NPD5710	Approved
0.703	Intermediate Similarity	NPD5711	Approved
0.7019	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD2796	Approved
0.6974	Remote Similarity	NPD2935	Discontinued
0.6946	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6599	Discontinued
0.6923	Remote Similarity	NPD1201	Approved
0.6905	Remote Similarity	NPD7473	Discontinued
0.6903	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6959	Discontinued
0.6863	Remote Similarity	NPD1551	Phase 2
0.6863	Remote Similarity	NPD6100	Approved
0.6863	Remote Similarity	NPD6099	Approved
0.6857	Remote Similarity	NPD9493	Approved
0.6855	Remote Similarity	NPD920	Approved
0.6852	Remote Similarity	NPD1934	Approved
0.6849	Remote Similarity	NPD1470	Approved
0.6829	Remote Similarity	NPD3882	Suspended
0.6826	Remote Similarity	NPD6232	Discontinued
0.6821	Remote Similarity	NPD230	Phase 1
0.6818	Remote Similarity	NPD940	Approved
0.6818	Remote Similarity	NPD846	Approved
0.6815	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD2799	Discontinued
0.6783	Remote Similarity	NPD2932	Approved
0.6783	Remote Similarity	NPD3019	Approved
0.6772	Remote Similarity	NPD6799	Approved
0.6765	Remote Similarity	NPD74	Approved
0.6765	Remote Similarity	NPD9266	Approved
0.6763	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD9545	Approved
0.6759	Remote Similarity	NPD9269	Phase 2
0.6748	Remote Similarity	NPD6801	Discontinued
0.6739	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD1243	Approved
0.6731	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2654	Approved
0.673	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD4750	Phase 3
0.6713	Remote Similarity	NPD9268	Approved
0.6707	Remote Similarity	NPD5761	Phase 2
0.6707	Remote Similarity	NPD2801	Approved
0.6707	Remote Similarity	NPD5494	Approved
0.6707	Remote Similarity	NPD5760	Phase 2
0.6692	Remote Similarity	NPD1809	Phase 2
0.6691	Remote Similarity	NPD9263	Approved
0.6691	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD9267	Approved
0.6691	Remote Similarity	NPD9264	Approved
0.6687	Remote Similarity	NPD3749	Approved
0.6687	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1511	Approved
0.6667	Remote Similarity	NPD7458	Discontinued
0.6643	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD6020	Phase 2
0.662	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6559	Discontinued
0.6603	Remote Similarity	NPD2344	Approved
0.6601	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD5124	Phase 1
0.6584	Remote Similarity	NPD1512	Approved
0.6582	Remote Similarity	NPD4628	Phase 3
0.6582	Remote Similarity	NPD3750	Approved
0.6579	Remote Similarity	NPD6663	Approved
0.6568	Remote Similarity	NPD1247	Approved
0.6552	Remote Similarity	NPD5953	Discontinued
0.655	Remote Similarity	NPD6166	Phase 2
0.655	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.655	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD919	Approved
0.6533	Remote Similarity	NPD5736	Approved
0.6532	Remote Similarity	NPD7286	Phase 2
0.6522	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD3764	Approved
0.6513	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.65	Remote Similarity	NPD3300	Phase 2
0.6494	Remote Similarity	NPD7074	Phase 3
0.6479	Remote Similarity	NPD9281	Approved
0.6478	Remote Similarity	NPD7003	Approved
0.6474	Remote Similarity	NPD3818	Discontinued
0.6467	Remote Similarity	NPD3817	Phase 2
0.6467	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD2798	Approved
0.6467	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD2309	Approved
0.6437	Remote Similarity	NPD7054	Approved
0.6429	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD8434	Phase 2
0.6424	Remote Similarity	NPD4208	Discontinued
0.642	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD9717	Approved
0.6419	Remote Similarity	NPD3972	Approved
0.6412	Remote Similarity	NPD845	Approved
0.64	Remote Similarity	NPD7472	Approved
0.6398	Remote Similarity	NPD7236	Approved
0.6397	Remote Similarity	NPD9261	Approved
0.6395	Remote Similarity	NPD3026	Approved
0.6395	Remote Similarity	NPD3023	Approved
0.6392	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD6005	Phase 3
0.6392	Remote Similarity	NPD6004	Phase 3
0.6392	Remote Similarity	NPD6002	Phase 3
0.6392	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD4207	Discontinued
0.6382	Remote Similarity	NPD4908	Phase 1
0.6382	Remote Similarity	NPD6832	Phase 2
0.6375	Remote Similarity	NPD3400	Discontinued
0.637	Remote Similarity	NPD3024	Approved
0.637	Remote Similarity	NPD3025	Approved
0.6369	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD7033	Discontinued
0.6364	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD4361	Phase 2
0.6359	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD2403	Approved
0.6343	Remote Similarity	NPD5844	Phase 1
0.6333	Remote Similarity	NPD1876	Approved
0.6328	Remote Similarity	NPD7251	Discontinued
0.6316	Remote Similarity	NPD9494	Approved
0.6307	Remote Similarity	NPD1729	Discontinued
0.6304	Remote Similarity	NPD4363	Phase 3
0.6304	Remote Similarity	NPD4360	Phase 2
0.6301	Remote Similarity	NPD3091	Approved
0.6301	Remote Similarity	NPD7741	Discontinued
0.6299	Remote Similarity	NPD3268	Approved
0.6299	Remote Similarity	NPD2313	Discontinued
0.6296	Remote Similarity	NPD3020	Approved
0.6292	Remote Similarity	NPD7808	Phase 3
0.6291	Remote Similarity	NPD1203	Approved
0.6291	Remote Similarity	NPD3094	Phase 2
0.6282	Remote Similarity	NPD6355	Discontinued
0.6273	Remote Similarity	NPD8166	Discontinued
0.6271	Remote Similarity	NPD6797	Phase 2
0.6266	Remote Similarity	NPD3748	Approved
0.6265	Remote Similarity	NPD3226	Approved
0.6258	Remote Similarity	NPD520	Approved
0.6257	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5951	Approved
0.6243	Remote Similarity	NPD8150	Discontinued
0.6243	Remote Similarity	NPD7229	Phase 3
0.6242	Remote Similarity	NPD5403	Approved
0.6242	Remote Similarity	NPD1610	Phase 2
0.6242	Remote Similarity	NPD3092	Approved
0.6236	Remote Similarity	NPD6104	Discontinued
0.6223	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD4059	Approved
0.6216	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD3926	Phase 2
0.6205	Remote Similarity	NPD7239	Suspended
0.6196	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.619	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD2346	Discontinued
0.6188	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD7199	Phase 2
0.6184	Remote Similarity	NPD2797	Approved
0.6182	Remote Similarity	NPD6273	Approved
0.618	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD1755	Approved
0.6159	Remote Similarity	NPD4749	Approved
0.6154	Remote Similarity	NPD37	Approved

Structure

NPC474076 OpenBabel07101718312D 34 36 0 0 1 0 0 0 0 0999 V2000 -3.4488 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 2.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 -1.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2247 0.2311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8238 -1.5256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0299 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8734 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -1.4869 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 -5.6586 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.4611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8136 -3.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -2.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -1.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 13 29 2 0 0 0 0 14 20 1 0 0 0 0 14 30 2 0 0 0 0 16 3 1 6 0 0 0 16 18 1 0 0 0 0 17 27 1 1 0 0 0 18 9 1 6 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 28 1 0 0 0 0 22 11 1 1 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566862
ChEMBL	CHEMBL460117
ZINC

Physicochemical Properties

Molecular Weight:	472.28
ALogP:	0.0391
MLogP:	3.88
XLogP:	7.268
# Rotatable Bonds:	17
Polar Surface Area:	115.06
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	34

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