NPASS Natural Product

Natural Product: NPC67396

Natural Product ID:	NPC67396
Common Name:	Nymphaeol B
IUPAC Name:	(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H28O6
Standard InCHIKey:	ILCMVLORKWIOOH-CEMXSPGASA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1
Canonical SMILES:	C/C(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=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
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	leaves	Krachong waterfall area, Trang Province, Thailand	2001-APR	PMID[15974621]
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO7087	Oxera splendida	Species	Lamiaceae	Eukaryota				UNPD*
NPO477	Lepraria xanthina	Species	Stereocaulaceae	Eukaryota				UNPD*
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota				UNPD*
NPO15164	Jacobaea adonidifolia	Species	Asteraceae	Eukaryota				UNPD*
NPO1209	Swartzia madagascariensis	Species	Fabaceae	Eukaryota				UNPD*
NPO5508	Stevia purpurea	Species	Asteraceae	Eukaryota				UNPD*
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota				UNPD*
NPO19369	Bacillus thuringiensis	Species	Bacillaceae	Bacteria				UNPD*
NPO896	Streptomyces kanamyceticus	Species	Streptomycetaceae	Bacteria				UNPD*
NPO10729	Lechevalieria aerocolonigenes	Species	Pseudonocardiaceae	Bacteria				UNPD*
NPO19778	Streptomyces flaveus	Species	Streptomycetaceae	Bacteria				UNPD*
NPO8543	Meconopsis horridula	Species	Papaveraceae	Eukaryota				UNPD*
NPO6330	Croton caudatus	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO5344	Calodendrum capense	Species	Rutaceae	Eukaryota				UNPD*
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	Leaves			PMID[15974621]
NPO14144	Hernandia nymphaeifolia	Species	Hernandiaceae	Eukaryota				DOI[10.3987/R-1980-04-0397]
NPO31282	Propolis (taiwanese)	Species	Rhytismataceae	Eukaryota				PMID[12713401]
NPO31347	Propolis (okinawa, japan)	Species	Rhytismataceae	Eukaryota				PMID[14745198]
NPO12330	Pseudophryne coriacea	Species	Myobatrachidae	Eukaryota				UNPD*
NPO16803	Libanothamnus occultus	Species	Asteraceae	Eukaryota				UNPD*
NPO3280	Penicillium crustaceum	Species	Aspergillaceae	Eukaryota				UNPD*
NPO305	Vitex pinnata	Species	Lamiaceae	Eukaryota				UNPD*
NPO17376	Bacillus amyloliquefaciens	Species	Bacillaceae	Bacteria				UNPD*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT581	Individual Protein	Cyclooxygenase-2	Mus musculus	IC50	=	3.7	ug/ml	15974621
NPT1	Others	Radical scavenging activity		IC50	=	13000	nM	15974621

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 NPC67396 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	293
0.1-0.2	1147
0.2-0.3	2183
0.3-0.4	5409
0.4-0.5	7576
0.5-0.6	2517
0.6-0.7	3183
0.7-0.8	4417
0.8-0.85	1822
0.85-0.9	1719
0.9-0.95	592
0.95-1	31

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC24640
0.98	High Similarity	NPC210459
0.9735	High Similarity	NPC36217
0.9735	High Similarity	NPC321399
0.9669	High Similarity	NPC329091
0.9669	High Similarity	NPC85121
0.9664	High Similarity	NPC213896
0.9664	High Similarity	NPC18727
0.9664	High Similarity	NPC192083
0.9608	High Similarity	NPC201800
0.9608	High Similarity	NPC472964
0.9605	High Similarity	NPC472902
0.96	High Similarity	NPC321779
0.9597	High Similarity	NPC106976
0.9597	High Similarity	NPC219582
0.9597	High Similarity	NPC236637
0.9597	High Similarity	NPC302950
0.9592	High Similarity	NPC294852
0.9592	High Similarity	NPC321011
0.9592	High Similarity	NPC188679
0.9545	High Similarity	NPC186686
0.9536	High Similarity	NPC291878
0.9536	High Similarity	NPC278778
0.9536	High Similarity	NPC35038
0.9536	High Similarity	NPC195796
0.9536	High Similarity	NPC471500
0.9533	High Similarity	NPC298692
0.9533	High Similarity	NPC89474
0.9533	High Similarity	NPC74924
0.9527	High Similarity	NPC183959
0.9527	High Similarity	NPC1612
0.9484	High Similarity	NPC293319
0.9481	High Similarity	NPC211107
0.9477	High Similarity	NPC474960
0.9477	High Similarity	NPC299436
0.9477	High Similarity	NPC470183
0.9474	High Similarity	NPC474836
0.9474	High Similarity	NPC471515
0.9474	High Similarity	NPC129684
0.9474	High Similarity	NPC241904
0.9474	High Similarity	NPC48208
0.9474	High Similarity	NPC471209
0.9474	High Similarity	NPC291508
0.9474	High Similarity	NPC299520
0.9474	High Similarity	NPC162869
0.9474	High Similarity	NPC156057
0.9474	High Similarity	NPC472598
0.9474	High Similarity	NPC300727
0.9474	High Similarity	NPC475267
0.9474	High Similarity	NPC27337
0.9474	High Similarity	NPC474208
0.9474	High Similarity	NPC471479
0.9474	High Similarity	NPC474055
0.9474	High Similarity	NPC472963
0.947	High Similarity	NPC470327
0.947	High Similarity	NPC477503
0.947	High Similarity	NPC56786
0.947	High Similarity	NPC200761
0.947	High Similarity	NPC80534
0.947	High Similarity	NPC45849
0.9467	High Similarity	NPC472912
0.9467	High Similarity	NPC260979
0.9463	High Similarity	NPC338131
0.9463	High Similarity	NPC85131
0.9459	High Similarity	NPC3036
0.9423	High Similarity	NPC477517
0.9423	High Similarity	NPC43319
0.9419	High Similarity	NPC475985
0.9416	High Similarity	NPC32694
0.9412	High Similarity	NPC22192
0.9412	High Similarity	NPC476242
0.9408	High Similarity	NPC472626
0.9408	High Similarity	NPC255106
0.9408	High Similarity	NPC470328
0.9408	High Similarity	NPC235165
0.9408	High Similarity	NPC142339
0.9408	High Similarity	NPC13858
0.9408	High Similarity	NPC472907
0.9408	High Similarity	NPC227062
0.9408	High Similarity	NPC326037
0.9408	High Similarity	NPC274730
0.9408	High Similarity	NPC320825
0.9408	High Similarity	NPC209614
0.9404	High Similarity	NPC472905
0.9404	High Similarity	NPC469550
0.94	High Similarity	NPC202157
0.94	High Similarity	NPC204515
0.9396	High Similarity	NPC105512
0.9392	High Similarity	NPC108406
0.9392	High Similarity	NPC95864
0.9363	High Similarity	NPC218226
0.9359	High Similarity	NPC473286
0.9359	High Similarity	NPC326520
0.9359	High Similarity	NPC475888
0.9351	High Similarity	NPC228785
0.9351	High Similarity	NPC45146
0.9351	High Similarity	NPC119209
0.9351	High Similarity	NPC14353
0.9351	High Similarity	NPC56085
0.9351	High Similarity	NPC476283
0.9351	High Similarity	NPC118256
0.9351	High Similarity	NPC235018
0.9351	High Similarity	NPC192686
0.9351	High Similarity	NPC287328
0.9351	High Similarity	NPC282009
0.9351	High Similarity	NPC472624
0.9346	High Similarity	NPC223787
0.9346	High Similarity	NPC96167
0.9346	High Similarity	NPC472914
0.9346	High Similarity	NPC245758
0.9346	High Similarity	NPC469584
0.9346	High Similarity	NPC472911
0.9346	High Similarity	NPC67876
0.9346	High Similarity	NPC472913
0.9346	High Similarity	NPC222814
0.9346	High Similarity	NPC111969
0.9346	High Similarity	NPC136674
0.9346	High Similarity	NPC210084
0.9346	High Similarity	NPC236796
0.9346	High Similarity	NPC99597
0.9346	High Similarity	NPC472910
0.9346	High Similarity	NPC273843
0.9346	High Similarity	NPC52530
0.9342	High Similarity	NPC255807
0.9342	High Similarity	NPC31018
0.9342	High Similarity	NPC37392
0.9342	High Similarity	NPC226025
0.9338	High Similarity	NPC240476
0.9338	High Similarity	NPC61506
0.9338	High Similarity	NPC246162
0.9338	High Similarity	NPC9743
0.9338	High Similarity	NPC477231
0.9338	High Similarity	NPC36835
0.9338	High Similarity	NPC260491
0.9338	High Similarity	NPC474843
0.9338	High Similarity	NPC257648
0.9333	High Similarity	NPC62042
0.9333	High Similarity	NPC3825
0.9333	High Similarity	NPC151473
0.9333	High Similarity	NPC88804
0.9329	High Similarity	NPC119059
0.9304	High Similarity	NPC300307
0.9299	High Similarity	NPC170245
0.9295	High Similarity	NPC7483
0.9295	High Similarity	NPC474240
0.9295	High Similarity	NPC220313
0.9295	High Similarity	NPC476295
0.929	High Similarity	NPC26326
0.929	High Similarity	NPC472632
0.929	High Similarity	NPC471499
0.929	High Similarity	NPC112418
0.929	High Similarity	NPC142252
0.929	High Similarity	NPC471210
0.929	High Similarity	NPC158188
0.929	High Similarity	NPC40491
0.929	High Similarity	NPC472634
0.929	High Similarity	NPC278052
0.929	High Similarity	NPC474186
0.929	High Similarity	NPC61010
0.929	High Similarity	NPC474038
0.929	High Similarity	NPC474187
0.929	High Similarity	NPC173137
0.9286	High Similarity	NPC250214
0.9286	High Similarity	NPC95936
0.9286	High Similarity	NPC235448
0.9286	High Similarity	NPC53545
0.9286	High Similarity	NPC100123
0.9286	High Similarity	NPC55738
0.9286	High Similarity	NPC117418
0.9281	High Similarity	NPC250922
0.9281	High Similarity	NPC475799
0.9281	High Similarity	NPC13779
0.9281	High Similarity	NPC472916
0.9281	High Similarity	NPC153512
0.9276	High Similarity	NPC27532
0.9276	High Similarity	NPC325028
0.9276	High Similarity	NPC246328
0.9276	High Similarity	NPC256346
0.9276	High Similarity	NPC141212
0.9272	High Similarity	NPC31363
0.9267	High Similarity	NPC87125
0.9267	High Similarity	NPC177298
0.9267	High Similarity	NPC223579
0.9267	High Similarity	NPC287101
0.9267	High Similarity	NPC48479
0.9267	High Similarity	NPC183950
0.9267	High Similarity	NPC137062
0.9267	High Similarity	NPC270465
0.9267	High Similarity	NPC52005
0.9252	High Similarity	NPC73028
0.9252	High Similarity	NPC310340
0.9241	High Similarity	NPC117854
0.9241	High Similarity	NPC474024
0.9241	High Similarity	NPC6588
0.9241	High Similarity	NPC477154
0.9236	High Similarity	NPC275780
0.9236	High Similarity	NPC472450
0.9236	High Similarity	NPC224280
0.9236	High Similarity	NPC239752
0.9236	High Similarity	NPC472277

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC67396 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	871
0.2-0.3	1485
0.3-0.4	2514
0.4-0.5	1991
0.5-0.6	1135
0.6-0.7	611
0.7-0.8	185
0.8-0.85	27
0.85-0.9	26
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9664	High Similarity	NPD2393	Clinical (unspecified phase)
0.9597	High Similarity	NPD1934	Approved
0.9189	High Similarity	NPD1511	Approved
0.915	High Similarity	NPD2801	Approved
0.9114	High Similarity	NPD6166	Phase 2
0.9114	High Similarity	NPD6168	Clinical (unspecified phase)
0.9114	High Similarity	NPD6167	Clinical (unspecified phase)
0.9067	High Similarity	NPD1512	Approved
0.8912	High Similarity	NPD1552	Clinical (unspecified phase)
0.8912	High Similarity	NPD1550	Clinical (unspecified phase)
0.891	High Similarity	NPD3882	Suspended
0.8889	High Similarity	NPD7074	Phase 3
0.8851	High Similarity	NPD1549	Phase 2
0.8827	High Similarity	NPD7054	Approved
0.879	High Similarity	NPD4868	Clinical (unspecified phase)
0.8782	High Similarity	NPD7819	Suspended
0.8773	High Similarity	NPD7472	Approved
0.8765	High Similarity	NPD3818	Discontinued
0.875	High Similarity	NPD4378	Clinical (unspecified phase)
0.8726	High Similarity	NPD3817	Phase 2
0.872	High Similarity	NPD6797	Phase 2
0.871	High Similarity	NPD4380	Phase 2
0.8688	High Similarity	NPD6959	Discontinued
0.8667	High Similarity	NPD7251	Discontinued
0.8625	High Similarity	NPD5494	Approved
0.8616	High Similarity	NPD7075	Discontinued
0.8616	High Similarity	NPD4381	Clinical (unspecified phase)
0.8608	High Similarity	NPD8443	Clinical (unspecified phase)
0.8591	High Similarity	NPD2796	Approved
0.8544	High Similarity	NPD7096	Clinical (unspecified phase)
0.8523	High Similarity	NPD1510	Phase 2
0.8519	High Similarity	NPD6232	Discontinued
0.8503	High Similarity	NPD4338	Clinical (unspecified phase)
0.8503	High Similarity	NPD7808	Phase 3
0.8485	Intermediate Similarity	NPD5844	Phase 1
0.8476	Intermediate Similarity	NPD7473	Discontinued
0.8428	Intermediate Similarity	NPD1465	Phase 2
0.8378	Intermediate Similarity	NPD1240	Approved
0.8355	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6799	Approved
0.8302	Intermediate Similarity	NPD7411	Suspended
0.8274	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD1607	Approved
0.8263	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD943	Approved
0.8255	Intermediate Similarity	NPD1613	Approved
0.8255	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD6801	Discontinued
0.8247	Intermediate Similarity	NPD3750	Approved
0.8239	Intermediate Similarity	NPD6599	Discontinued
0.816	Intermediate Similarity	NPD3749	Approved
0.8153	Intermediate Similarity	NPD2532	Approved
0.8153	Intermediate Similarity	NPD2533	Approved
0.8153	Intermediate Similarity	NPD2534	Approved
0.8118	Intermediate Similarity	NPD6559	Discontinued
0.8108	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD5402	Approved
0.7988	Intermediate Similarity	NPD7768	Phase 2
0.7987	Intermediate Similarity	NPD6099	Approved
0.7987	Intermediate Similarity	NPD6100	Approved
0.7961	Intermediate Similarity	NPD230	Phase 1
0.7949	Intermediate Similarity	NPD2800	Approved
0.7937	Intermediate Similarity	NPD5403	Approved
0.7933	Intermediate Similarity	NPD3027	Phase 3
0.7922	Intermediate Similarity	NPD3748	Approved
0.7917	Intermediate Similarity	NPD3926	Phase 2
0.7904	Intermediate Similarity	NPD7199	Phase 2
0.7898	Intermediate Similarity	NPD4628	Phase 3
0.7892	Intermediate Similarity	NPD6234	Discontinued
0.7882	Intermediate Similarity	NPD3751	Discontinued
0.7881	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD2935	Discontinued
0.7871	Intermediate Similarity	NPD1551	Phase 2
0.7857	Intermediate Similarity	NPD3787	Discontinued
0.784	Intermediate Similarity	NPD3226	Approved
0.7834	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD2346	Discontinued
0.7812	Intermediate Similarity	NPD5401	Approved
0.7811	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD1247	Approved
0.7797	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD919	Approved
0.775	Intermediate Similarity	NPD7390	Discontinued
0.7748	Intermediate Similarity	NPD4908	Phase 1
0.7716	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD2344	Approved
0.7697	Intermediate Similarity	NPD37	Approved
0.7674	Intermediate Similarity	NPD7228	Approved
0.7665	Intermediate Similarity	NPD4967	Phase 2
0.7665	Intermediate Similarity	NPD4966	Approved
0.7665	Intermediate Similarity	NPD4965	Approved
0.7657	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD5710	Approved
0.7647	Intermediate Similarity	NPD5711	Approved
0.7647	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD1610	Phase 2
0.7627	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD8312	Approved
0.7614	Intermediate Similarity	NPD8313	Approved
0.7613	Intermediate Similarity	NPD447	Suspended
0.7607	Intermediate Similarity	NPD920	Approved
0.7593	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD4625	Phase 3
0.758	Intermediate Similarity	NPD2799	Discontinued
0.7564	Intermediate Similarity	NPD6651	Approved
0.7562	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD1653	Approved
0.7543	Intermediate Similarity	NPD5953	Discontinued
0.7531	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7286	Phase 2
0.7527	Intermediate Similarity	NPD4360	Phase 2
0.7527	Intermediate Similarity	NPD4363	Phase 3
0.7516	Intermediate Similarity	NPD6190	Approved
0.7516	Intermediate Similarity	NPD2309	Approved
0.7515	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1933	Approved
0.75	Intermediate Similarity	NPD1243	Approved
0.7485	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7033	Discontinued
0.7451	Intermediate Similarity	NPD2861	Phase 2
0.7451	Intermediate Similarity	NPD9494	Approved
0.7442	Intermediate Similarity	NPD7229	Phase 3
0.7434	Intermediate Similarity	NPD1203	Approved
0.7419	Intermediate Similarity	NPD2313	Discontinued
0.7419	Intermediate Similarity	NPD6782	Approved
0.7419	Intermediate Similarity	NPD6778	Approved
0.7419	Intermediate Similarity	NPD3268	Approved
0.7419	Intermediate Similarity	NPD6776	Approved
0.7419	Intermediate Similarity	NPD6777	Approved
0.7419	Intermediate Similarity	NPD6779	Approved
0.7419	Intermediate Similarity	NPD6780	Approved
0.7419	Intermediate Similarity	NPD6781	Approved
0.7417	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6832	Phase 2
0.7401	Intermediate Similarity	NPD7685	Pre-registration
0.74	Intermediate Similarity	NPD1201	Approved
0.7391	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8434	Phase 2
0.7389	Intermediate Similarity	NPD8150	Discontinued
0.7386	Intermediate Similarity	NPD2798	Approved
0.7382	Intermediate Similarity	NPD8151	Discontinued
0.7365	Intermediate Similarity	NPD1548	Phase 1
0.7351	Intermediate Similarity	NPD1608	Approved
0.7325	Intermediate Similarity	NPD4060	Phase 1
0.7321	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD2797	Approved
0.732	Intermediate Similarity	NPD1470	Approved
0.7308	Intermediate Similarity	NPD6798	Discontinued
0.7303	Intermediate Similarity	NPD4749	Approved
0.7302	Intermediate Similarity	NPD7435	Discontinued
0.7299	Intermediate Similarity	NPD5242	Approved
0.7294	Intermediate Similarity	NPD4288	Approved
0.7278	Intermediate Similarity	NPD6844	Discontinued
0.7278	Intermediate Similarity	NPD6355	Discontinued
0.7258	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD9717	Approved
0.7237	Intermediate Similarity	NPD9269	Phase 2
0.7229	Intermediate Similarity	NPD6273	Approved
0.7216	Intermediate Similarity	NPD7783	Phase 2
0.7216	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD4287	Approved
0.7211	Intermediate Similarity	NPD7698	Approved
0.7211	Intermediate Similarity	NPD7696	Phase 3
0.7211	Intermediate Similarity	NPD7697	Approved
0.7207	Intermediate Similarity	NPD7240	Approved
0.7205	Intermediate Similarity	NPD5406	Approved
0.7205	Intermediate Similarity	NPD5408	Approved
0.7205	Intermediate Similarity	NPD5405	Approved
0.7205	Intermediate Similarity	NPD5404	Approved
0.7204	Intermediate Similarity	NPD4361	Phase 2
0.7204	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3764	Approved
0.7193	Intermediate Similarity	NPD5353	Approved
0.7188	Intermediate Similarity	NPD7584	Approved
0.7178	Intermediate Similarity	NPD1652	Phase 2
0.7178	Intermediate Similarity	NPD2654	Approved
0.7173	Intermediate Similarity	NPD7870	Phase 2
0.7173	Intermediate Similarity	NPD7871	Phase 2
0.7171	Intermediate Similarity	NPD422	Phase 1
0.717	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5124	Phase 1
0.716	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD1471	Phase 3
0.716	Intermediate Similarity	NPD7266	Discontinued
0.7159	Intermediate Similarity	NPD2403	Approved
0.7158	Intermediate Similarity	NPD6823	Phase 2
0.7152	Intermediate Similarity	NPD6233	Phase 2

Structure

CID67396 OpenBabel06191715402D 31 33 0 0 1 0 0 0 0 0999 V2000 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 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 2.5981 -0.5000 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 -3.4641 1.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 23 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 17 1 1 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10387631
ChEMBL	CHEMBL464364
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	0.8349
MLogP:	3.55
XLogP:	3.655
# Rotatable Bonds:	13
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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