NPASS Natural Product

Natural Product: NPC299734

Natural Product ID:	NPC299734
Common Name:	Macrocarpal C
IUPAC Name:	5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Synonyms:	Macrocarpal C
Molecular Formula:	C28H38O5
Standard InCHIKey:	IEWHEHWXBLPFER-HUCVFKCKSA-N
Standard InCHI:	InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
Canonical SMILES:	O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=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
NPT5408	Organism	Capnocytophaga ochracea	Capnocytophaga ochracea	MIC	=	0.39	ug/ml	9599262
NPT2	Others	Unspecified		Inhibition	=	98.9	%	26316467
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MIC	=	0.39	ug/ml	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		Inhibition	=	18.9	%	22440015
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	0.39	ug/ml	16279794
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	1.56	ug/ml	18817444
NPT2	Others	Unspecified		Inhibition	=	92.6	%	PubChem BioAssay data set
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	=	0.2	ug/ml	11858748
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	1.56	ug/ml	18687007
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MIC	=	0.2	ug/ml	17279797
NPT4829	Organism	Prevotella melaninogenica	Prevotella melaninogenica	MIC	=	1.56	ug/ml	11575965
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	0.39	ug/ml	16441079
NPT1484	Organism	Fusobacterium nucleatum	Fusobacterium nucleatum	MIC	=	0.78	ug/ml	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 NPC299734 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	222
0.1-0.2	1119
0.2-0.3	2137
0.3-0.4	5048
0.4-0.5	9295
0.5-0.6	5807
0.6-0.7	5746
0.7-0.8	1470
0.8-0.85	35
0.85-0.9	5
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9769	High Similarity	NPC279291
0.9769	High Similarity	NPC244640
0.9621	High Similarity	NPC147691
0.9538	High Similarity	NPC474109
0.947	High Similarity	NPC474076
0.8897	High Similarity	NPC475917
0.8702	High Similarity	NPC306288
0.8686	High Similarity	NPC474117
0.8686	High Similarity	NPC474224
0.8626	High Similarity	NPC218333
0.837	Intermediate Similarity	NPC328983
0.8333	Intermediate Similarity	NPC275504
0.8321	Intermediate Similarity	NPC73203
0.8309	Intermediate Similarity	NPC329205
0.8309	Intermediate Similarity	NPC316625
0.8296	Intermediate Similarity	NPC475733
0.8286	Intermediate Similarity	NPC475088
0.8284	Intermediate Similarity	NPC65761
0.8284	Intermediate Similarity	NPC472029
0.8252	Intermediate Similarity	NPC162939
0.8209	Intermediate Similarity	NPC66252
0.8209	Intermediate Similarity	NPC91105
0.8188	Intermediate Similarity	NPC476119
0.8175	Intermediate Similarity	NPC19432
0.8156	Intermediate Similarity	NPC474519
0.8134	Intermediate Similarity	NPC215392
0.8129	Intermediate Similarity	NPC62219
0.8116	Intermediate Similarity	NPC475553
0.8116	Intermediate Similarity	NPC164894
0.8099	Intermediate Similarity	NPC278375
0.8085	Intermediate Similarity	NPC285054
0.8085	Intermediate Similarity	NPC103105
0.8074	Intermediate Similarity	NPC232708
0.806	Intermediate Similarity	NPC229649
0.806	Intermediate Similarity	NPC149246
0.806	Intermediate Similarity	NPC146642
0.8056	Intermediate Similarity	NPC477593
0.8056	Intermediate Similarity	NPC473622
0.8043	Intermediate Similarity	NPC116513
0.8029	Intermediate Similarity	NPC290466
0.8028	Intermediate Similarity	NPC470984
0.8028	Intermediate Similarity	NPC52368
0.8028	Intermediate Similarity	NPC218854
0.8	Intermediate Similarity	NPC303737
0.8	Intermediate Similarity	NPC226275
0.7986	Intermediate Similarity	NPC473017
0.7986	Intermediate Similarity	NPC470981
0.7985	Intermediate Similarity	NPC294037
0.7974	Intermediate Similarity	NPC470102
0.7973	Intermediate Similarity	NPC5990
0.7971	Intermediate Similarity	NPC267846
0.7971	Intermediate Similarity	NPC473691
0.7958	Intermediate Similarity	NPC180261
0.7958	Intermediate Similarity	NPC213485
0.7958	Intermediate Similarity	NPC37299
0.7958	Intermediate Similarity	NPC139074
0.7958	Intermediate Similarity	NPC40524
0.7958	Intermediate Similarity	NPC470988
0.7943	Intermediate Similarity	NPC475042
0.7941	Intermediate Similarity	NPC309765
0.7931	Intermediate Similarity	NPC322301
0.7931	Intermediate Similarity	NPC255801
0.7929	Intermediate Similarity	NPC474998
0.7914	Intermediate Similarity	NPC100067
0.7914	Intermediate Similarity	NPC23126
0.7914	Intermediate Similarity	NPC30501
0.7914	Intermediate Similarity	NPC105157
0.7914	Intermediate Similarity	NPC266689
0.7914	Intermediate Similarity	NPC169250
0.7914	Intermediate Similarity	NPC72158
0.7914	Intermediate Similarity	NPC98254
0.7914	Intermediate Similarity	NPC162612
0.7914	Intermediate Similarity	NPC103356
0.7914	Intermediate Similarity	NPC190043
0.7899	Intermediate Similarity	NPC477454
0.7895	Intermediate Similarity	NPC230349
0.7895	Intermediate Similarity	NPC174087
0.7887	Intermediate Similarity	NPC185624
0.7887	Intermediate Similarity	NPC175738
0.7872	Intermediate Similarity	NPC247477
0.7872	Intermediate Similarity	NPC17840
0.7867	Intermediate Similarity	NPC82534
0.7862	Intermediate Similarity	NPC470985
0.7862	Intermediate Similarity	NPC194579
0.7862	Intermediate Similarity	NPC470989
0.7862	Intermediate Similarity	NPC477592
0.7857	Intermediate Similarity	NPC21305
0.7857	Intermediate Similarity	NPC221777
0.7847	Intermediate Similarity	NPC70859
0.7847	Intermediate Similarity	NPC290803
0.7847	Intermediate Similarity	NPC61153
0.7847	Intermediate Similarity	NPC130899
0.7847	Intermediate Similarity	NPC283590
0.7842	Intermediate Similarity	NPC62952
0.7838	Intermediate Similarity	NPC285659
0.7838	Intermediate Similarity	NPC476508
0.7838	Intermediate Similarity	NPC157497
0.7838	Intermediate Similarity	NPC81337
0.7836	Intermediate Similarity	NPC209486
0.7836	Intermediate Similarity	NPC40649
0.7826	Intermediate Similarity	NPC12818
0.7823	Intermediate Similarity	NPC99441
0.7815	Intermediate Similarity	NPC304351
0.7815	Intermediate Similarity	NPC245757
0.7793	Intermediate Similarity	NPC191976
0.7778	Intermediate Similarity	NPC474394
0.7778	Intermediate Similarity	NPC166480
0.7778	Intermediate Similarity	NPC16197
0.7778	Intermediate Similarity	NPC477594
0.7778	Intermediate Similarity	NPC282780
0.777	Intermediate Similarity	NPC11056
0.777	Intermediate Similarity	NPC37530
0.7762	Intermediate Similarity	NPC27490
0.7755	Intermediate Similarity	NPC477055
0.7755	Intermediate Similarity	NPC477056
0.7755	Intermediate Similarity	NPC471620
0.7748	Intermediate Similarity	NPC476535
0.7746	Intermediate Similarity	NPC21378
0.7746	Intermediate Similarity	NPC470987
0.7746	Intermediate Similarity	NPC259942
0.774	Intermediate Similarity	NPC156910
0.774	Intermediate Similarity	NPC474849
0.774	Intermediate Similarity	NPC53001
0.774	Intermediate Similarity	NPC222633
0.774	Intermediate Similarity	NPC71256
0.774	Intermediate Similarity	NPC149372
0.774	Intermediate Similarity	NPC65837
0.774	Intermediate Similarity	NPC474771
0.774	Intermediate Similarity	NPC178467
0.7724	Intermediate Similarity	NPC470210
0.7724	Intermediate Similarity	NPC477596
0.7718	Intermediate Similarity	NPC111201
0.7718	Intermediate Similarity	NPC474961
0.7708	Intermediate Similarity	NPC15834
0.7708	Intermediate Similarity	NPC48036
0.7708	Intermediate Similarity	NPC215875
0.7704	Intermediate Similarity	NPC283844
0.7703	Intermediate Similarity	NPC270913
0.7703	Intermediate Similarity	NPC470986
0.7692	Intermediate Similarity	NPC279566
0.7692	Intermediate Similarity	NPC41847
0.7692	Intermediate Similarity	NPC324482
0.7687	Intermediate Similarity	NPC87723
0.7687	Intermediate Similarity	NPC475974
0.7687	Intermediate Similarity	NPC472403
0.7682	Intermediate Similarity	NPC476055
0.7676	Intermediate Similarity	NPC92624
0.7671	Intermediate Similarity	NPC118919
0.7671	Intermediate Similarity	NPC471690
0.7671	Intermediate Similarity	NPC475955
0.7671	Intermediate Similarity	NPC474726
0.7671	Intermediate Similarity	NPC84699
0.7667	Intermediate Similarity	NPC472344
0.7667	Intermediate Similarity	NPC325346
0.7667	Intermediate Similarity	NPC297600
0.7655	Intermediate Similarity	NPC270899
0.7651	Intermediate Similarity	NPC289660
0.7651	Intermediate Similarity	NPC164697
0.7651	Intermediate Similarity	NPC187843
0.7651	Intermediate Similarity	NPC82920
0.7651	Intermediate Similarity	NPC477595
0.7651	Intermediate Similarity	NPC477272
0.7647	Intermediate Similarity	NPC161617
0.7643	Intermediate Similarity	NPC201728
0.7643	Intermediate Similarity	NPC262671
0.763	Intermediate Similarity	NPC121259
0.7622	Intermediate Similarity	NPC296158
0.7622	Intermediate Similarity	NPC186628
0.7622	Intermediate Similarity	NPC84772
0.7619	Intermediate Similarity	NPC213603
0.7619	Intermediate Similarity	NPC70380
0.7619	Intermediate Similarity	NPC245058
0.7616	Intermediate Similarity	NPC470553
0.7616	Intermediate Similarity	NPC307895
0.7609	Intermediate Similarity	NPC242895
0.7609	Intermediate Similarity	NPC196976
0.7606	Intermediate Similarity	NPC3009
0.7606	Intermediate Similarity	NPC41263
0.7603	Intermediate Similarity	NPC103842
0.7603	Intermediate Similarity	NPC236974
0.7603	Intermediate Similarity	NPC144027
0.7603	Intermediate Similarity	NPC249272
0.7603	Intermediate Similarity	NPC164136
0.76	Intermediate Similarity	NPC74397
0.76	Intermediate Similarity	NPC135524
0.76	Intermediate Similarity	NPC193555
0.76	Intermediate Similarity	NPC137649
0.76	Intermediate Similarity	NPC73061
0.7597	Intermediate Similarity	NPC471114
0.7591	Intermediate Similarity	NPC294964
0.7589	Intermediate Similarity	NPC473751
0.7586	Intermediate Similarity	NPC267205
0.7586	Intermediate Similarity	NPC114183
0.7584	Intermediate Similarity	NPC181560
0.7584	Intermediate Similarity	NPC19476
0.7584	Intermediate Similarity	NPC169452
0.7584	Intermediate Similarity	NPC472600
0.7584	Intermediate Similarity	NPC241975
0.7584	Intermediate Similarity	NPC477956
0.7584	Intermediate Similarity	NPC283429

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC299734 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	979
0.2-0.3	1780
0.3-0.4	2919
0.4-0.5	2140
0.5-0.6	903
0.6-0.7	184
0.7-0.8	19
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
0.7902	Intermediate Similarity	NPD6651	Approved
0.7584	Intermediate Similarity	NPD2800	Approved
0.7566	Intermediate Similarity	NPD2534	Approved
0.7566	Intermediate Similarity	NPD2532	Approved
0.7566	Intermediate Similarity	NPD2533	Approved
0.7432	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7226	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD1510	Phase 2
0.7171	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1240	Approved
0.7162	Intermediate Similarity	NPD943	Approved
0.7086	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1607	Approved
0.7006	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4380	Phase 2
0.6993	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7819	Suspended
0.6957	Remote Similarity	NPD7411	Suspended
0.6951	Remote Similarity	NPD7075	Discontinued
0.6948	Remote Similarity	NPD1549	Phase 2
0.6928	Remote Similarity	NPD5408	Approved
0.6928	Remote Similarity	NPD5404	Approved
0.6928	Remote Similarity	NPD5405	Approved
0.6928	Remote Similarity	NPD5406	Approved
0.6918	Remote Similarity	NPD1164	Approved
0.689	Remote Similarity	NPD7768	Phase 2
0.6886	Remote Similarity	NPD5710	Approved
0.6886	Remote Similarity	NPD5711	Approved
0.6871	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD2796	Approved
0.6818	Remote Similarity	NPD2935	Discontinued
0.6805	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.679	Remote Similarity	NPD6599	Discontinued
0.6765	Remote Similarity	NPD7473	Discontinued
0.6759	Remote Similarity	NPD1201	Approved
0.6752	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD2932	Approved
0.6736	Remote Similarity	NPD3019	Approved
0.6726	Remote Similarity	NPD6959	Discontinued
0.671	Remote Similarity	NPD1551	Phase 2
0.6708	Remote Similarity	NPD920	Approved
0.6707	Remote Similarity	NPD1934	Approved
0.669	Remote Similarity	NPD9493	Approved
0.6689	Remote Similarity	NPD1470	Approved
0.6687	Remote Similarity	NPD3882	Suspended
0.6686	Remote Similarity	NPD6232	Discontinued
0.6667	Remote Similarity	NPD230	Phase 1
0.6667	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD2799	Discontinued
0.6642	Remote Similarity	NPD940	Approved
0.6642	Remote Similarity	NPD846	Approved
0.6629	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD6799	Approved
0.6606	Remote Similarity	NPD6801	Discontinued
0.6603	Remote Similarity	NPD6100	Approved
0.6603	Remote Similarity	NPD6099	Approved
0.6599	Remote Similarity	NPD9269	Phase 2
0.6597	Remote Similarity	NPD9545	Approved
0.6594	Remote Similarity	NPD74	Approved
0.6594	Remote Similarity	NPD9266	Approved
0.659	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD1243	Approved
0.6582	Remote Similarity	NPD2654	Approved
0.6582	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD5494	Approved
0.6566	Remote Similarity	NPD2801	Approved
0.6566	Remote Similarity	NPD5761	Phase 2
0.6566	Remote Similarity	NPD5760	Phase 2
0.6552	Remote Similarity	NPD9268	Approved
0.6548	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD4750	Phase 3
0.6536	Remote Similarity	NPD6663	Approved
0.6524	Remote Similarity	NPD7458	Discontinued
0.6522	Remote Similarity	NPD1511	Approved
0.6522	Remote Similarity	NPD9263	Approved
0.6522	Remote Similarity	NPD9264	Approved
0.6522	Remote Similarity	NPD9267	Approved
0.6522	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD1809	Phase 2
0.6494	Remote Similarity	NPD6020	Phase 2
0.649	Remote Similarity	NPD5736	Approved
0.6479	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD6559	Discontinued
0.6458	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD2344	Approved
0.645	Remote Similarity	NPD3749	Approved
0.6442	Remote Similarity	NPD1512	Approved
0.6438	Remote Similarity	NPD3750	Approved
0.6438	Remote Similarity	NPD4628	Phase 3
0.6433	Remote Similarity	NPD1247	Approved
0.6424	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.642	Remote Similarity	NPD5953	Discontinued
0.6416	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD6166	Phase 2
0.6412	Remote Similarity	NPD919	Approved
0.64	Remote Similarity	NPD7286	Phase 2
0.6364	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7074	Phase 3
0.6357	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6005	Phase 3
0.6352	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6004	Phase 3
0.6352	Remote Similarity	NPD6002	Phase 3
0.6351	Remote Similarity	NPD3026	Approved
0.6351	Remote Similarity	NPD3023	Approved
0.6346	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD5124	Phase 1
0.6343	Remote Similarity	NPD3818	Discontinued
0.6335	Remote Similarity	NPD7003	Approved
0.6331	Remote Similarity	NPD3817	Phase 2
0.6327	Remote Similarity	NPD3025	Approved
0.6327	Remote Similarity	NPD3024	Approved
0.6319	Remote Similarity	NPD9281	Approved
0.6316	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD2798	Approved
0.6316	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD7054	Approved
0.6296	Remote Similarity	NPD2309	Approved
0.6294	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD1876	Approved
0.628	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD4208	Discontinued
0.6271	Remote Similarity	NPD7472	Approved
0.6267	Remote Similarity	NPD9717	Approved
0.6267	Remote Similarity	NPD3972	Approved
0.6259	Remote Similarity	NPD3091	Approved
0.6258	Remote Similarity	NPD3300	Phase 2
0.6258	Remote Similarity	NPD7236	Approved
0.6258	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD3764	Approved
0.625	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.625	Remote Similarity	NPD3094	Phase 2
0.625	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD845	Approved
0.6237	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD4361	Phase 2
0.6235	Remote Similarity	NPD3400	Discontinued
0.6234	Remote Similarity	NPD4207	Discontinued
0.6234	Remote Similarity	NPD4908	Phase 1
0.6234	Remote Similarity	NPD6832	Phase 2
0.6232	Remote Similarity	NPD9261	Approved
0.6215	Remote Similarity	NPD5844	Phase 1
0.6209	Remote Similarity	NPD8434	Phase 2
0.6201	Remote Similarity	NPD7251	Discontinued
0.62	Remote Similarity	NPD3092	Approved
0.6194	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD4363	Phase 3
0.6183	Remote Similarity	NPD4360	Phase 2
0.618	Remote Similarity	NPD1729	Discontinued
0.6169	Remote Similarity	NPD9494	Approved
0.6167	Remote Similarity	NPD7808	Phase 3
0.6154	Remote Similarity	NPD3268	Approved
0.6154	Remote Similarity	NPD2313	Discontinued
0.6154	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD7741	Discontinued
0.6149	Remote Similarity	NPD7199	Phase 2
0.6145	Remote Similarity	NPD6797	Phase 2
0.6145	Remote Similarity	NPD6273	Approved
0.6144	Remote Similarity	NPD1203	Approved
0.6139	Remote Similarity	NPD6355	Discontinued
0.6136	Remote Similarity	NPD2403	Approved
0.6135	Remote Similarity	NPD8166	Discontinued
0.6131	Remote Similarity	NPD3020	Approved
0.6131	Remote Similarity	NPD3226	Approved
0.6125	Remote Similarity	NPD3748	Approved
0.6125	Remote Similarity	NPD7033	Discontinued
0.6125	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6115	Remote Similarity	NPD520	Approved
0.6114	Remote Similarity	NPD7229	Phase 3
0.6111	Remote Similarity	NPD6104	Discontinued
0.6108	Remote Similarity	NPD5403	Approved
0.6105	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD5951	Approved
0.6093	Remote Similarity	NPD1610	Phase 2
0.608	Remote Similarity	NPD3926	Phase 2
0.608	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD7239	Suspended
0.6067	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD4059	Approved
0.6067	Remote Similarity	NPD3095	Discontinued
0.6049	Remote Similarity	NPD2346	Discontinued
0.6039	Remote Similarity	NPD2797	Approved
0.6033	Remote Similarity	NPD8150	Discontinued
0.6023	Remote Similarity	NPD37	Approved
0.6022	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD1755	Approved

Structure

NPC299734 OpenBabel07101718292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.2760 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -2.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -3.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -4.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4566 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -2.6228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6948 -3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9929 -1.0712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8513 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -1.6479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5682 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.0971 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 -2.1195 -1.5582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5383 -4.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3150 -1.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 -3.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -3.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 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 15 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 29 2 0 0 0 0 13 18 1 0 0 0 0 13 30 2 0 0 0 0 15 16 1 0 0 0 0 16 9 1 6 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 8 1 6 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 11 1 6 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 1 0 0 0 23 27 1 6 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 28 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	454459
ChEMBL	CHEMBL466994
ZINC

Physicochemical Properties

Molecular Weight:	454.27
ALogP:	0.7426
MLogP:	3.99
XLogP:	9.432
# Rotatable Bonds:	14
Polar Surface Area:	94.83
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	33

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