NPASS Natural Product

Natural Product: NPC209229

Natural Product ID:	NPC209229
Common Name:	Caruilignan C
IUPAC Name:	(3R,3aR,6aR)-3-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
Synonyms:	Caruilignan C
Molecular Formula:	C15H18O6
Standard InCHIKey:	BYXOLWYJKZALLQ-KWBADKCTSA-N
Standard InCHI:	InChI=1S/C15H18O6/c1-17-11-4-8(5-12(18-2)14(11)19-3)13-9-6-21-15(16)10(9)7-20-13/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10-,13-/m0/s1
Canonical SMILES:	COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1COC2=O
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
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota				TCM_Taiwan*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	4	ug/ml	12141878

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 NPC209229 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	246
0.1-0.2	1012
0.2-0.3	2272
0.3-0.4	5306
0.4-0.5	7848
0.5-0.6	3232
0.6-0.7	5799
0.7-0.8	4843
0.8-0.85	240
0.85-0.9	80
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9485	High Similarity	NPC27159
0.9179	High Similarity	NPC72796
0.9179	High Similarity	NPC211386
0.9179	High Similarity	NPC44245
0.9149	High Similarity	NPC125570
0.9058	High Similarity	NPC40237
0.9058	High Similarity	NPC151423
0.9058	High Similarity	NPC210354
0.9058	High Similarity	NPC176586
0.9044	High Similarity	NPC14022
0.9014	High Similarity	NPC477698
0.8986	High Similarity	NPC470991
0.8958	High Similarity	NPC56184
0.8929	High Similarity	NPC475000
0.8929	High Similarity	NPC191158
0.8929	High Similarity	NPC177644
0.8929	High Similarity	NPC92693
0.8929	High Similarity	NPC218841
0.8897	High Similarity	NPC473236
0.8889	High Similarity	NPC164082
0.8865	High Similarity	NPC223185
0.8865	High Similarity	NPC27106
0.8857	High Similarity	NPC474288
0.8836	High Similarity	NPC136757
0.8828	High Similarity	NPC477699
0.8803	High Similarity	NPC193779
0.8786	High Similarity	NPC46180
0.8759	High Similarity	NPC13985
0.8759	High Similarity	NPC303519
0.8759	High Similarity	NPC210642
0.8741	High Similarity	NPC104024
0.8741	High Similarity	NPC65574
0.8741	High Similarity	NPC101755
0.8741	High Similarity	NPC304687
0.8741	High Similarity	NPC80230
0.8723	High Similarity	NPC477697
0.8723	High Similarity	NPC470811
0.8723	High Similarity	NPC273657
0.8723	High Similarity	NPC477696
0.8723	High Similarity	NPC106920
0.8722	High Similarity	NPC473092
0.8722	High Similarity	NPC473093
0.8722	High Similarity	NPC8050
0.8712	High Similarity	NPC173608
0.8696	High Similarity	NPC11453
0.8671	High Similarity	NPC213482
0.8662	High Similarity	NPC18211
0.8662	High Similarity	NPC15743
0.8657	High Similarity	NPC222127
0.8657	High Similarity	NPC281864
0.8657	High Similarity	NPC54321
0.8657	High Similarity	NPC82862
0.8657	High Similarity	NPC328682
0.8643	High Similarity	NPC203351
0.8643	High Similarity	NPC147379
0.8623	High Similarity	NPC470990
0.8621	High Similarity	NPC477695
0.8621	High Similarity	NPC474965
0.8621	High Similarity	NPC293757
0.8621	High Similarity	NPC668
0.8621	High Similarity	NPC177476
0.8621	High Similarity	NPC262455
0.8621	High Similarity	NPC145569
0.8621	High Similarity	NPC174512
0.8621	High Similarity	NPC216223
0.8613	High Similarity	NPC288743
0.8601	High Similarity	NPC474158
0.8593	High Similarity	NPC153547
0.8582	High Similarity	NPC223807
0.8582	High Similarity	NPC51681
0.8581	High Similarity	NPC273578
0.8581	High Similarity	NPC348849
0.8581	High Similarity	NPC178195
0.8571	High Similarity	NPC233780
0.8571	High Similarity	NPC473732
0.8562	High Similarity	NPC149505
0.8551	High Similarity	NPC37065
0.8551	High Similarity	NPC145769
0.854	High Similarity	NPC261812
0.854	High Similarity	NPC72046
0.854	High Similarity	NPC65183
0.8531	High Similarity	NPC143092
0.8521	High Similarity	NPC287124
0.8514	High Similarity	NPC475116
0.8507	High Similarity	NPC88297
0.8507	High Similarity	NPC112571
0.8507	High Similarity	NPC9891
0.8507	High Similarity	NPC50683
0.8507	High Similarity	NPC186845
0.8507	High Similarity	NPC285725
0.8503	High Similarity	NPC477700
0.8478	Intermediate Similarity	NPC266848
0.8478	Intermediate Similarity	NPC205915
0.8478	Intermediate Similarity	NPC136750
0.8467	Intermediate Similarity	NPC32373
0.8467	Intermediate Similarity	NPC237946
0.8462	Intermediate Similarity	NPC474966
0.8451	Intermediate Similarity	NPC100675
0.8446	Intermediate Similarity	NPC476434
0.8435	Intermediate Similarity	NPC475170
0.8429	Intermediate Similarity	NPC160425
0.8429	Intermediate Similarity	NPC143895
0.8425	Intermediate Similarity	NPC40654
0.8425	Intermediate Similarity	NPC262804
0.8417	Intermediate Similarity	NPC31530
0.8414	Intermediate Similarity	NPC3982
0.8411	Intermediate Similarity	NPC207584
0.8411	Intermediate Similarity	NPC19947
0.8403	Intermediate Similarity	NPC166884
0.8403	Intermediate Similarity	NPC141569
0.8403	Intermediate Similarity	NPC477701
0.84	Intermediate Similarity	NPC199926
0.84	Intermediate Similarity	NPC79998
0.8394	Intermediate Similarity	NPC299010
0.8389	Intermediate Similarity	NPC65591
0.8389	Intermediate Similarity	NPC474514
0.8389	Intermediate Similarity	NPC178574
0.8389	Intermediate Similarity	NPC308555
0.8382	Intermediate Similarity	NPC210674
0.8378	Intermediate Similarity	NPC96501
0.8378	Intermediate Similarity	NPC32079
0.8378	Intermediate Similarity	NPC62354
0.8378	Intermediate Similarity	NPC474975
0.8369	Intermediate Similarity	NPC308976
0.8358	Intermediate Similarity	NPC121783
0.8358	Intermediate Similarity	NPC18449
0.8358	Intermediate Similarity	NPC34902
0.8357	Intermediate Similarity	NPC148893
0.8357	Intermediate Similarity	NPC25333
0.8357	Intermediate Similarity	NPC49235
0.8357	Intermediate Similarity	NPC189474
0.8345	Intermediate Similarity	NPC477702
0.8344	Intermediate Similarity	NPC150227
0.8333	Intermediate Similarity	NPC103197
0.8333	Intermediate Similarity	NPC192255
0.8333	Intermediate Similarity	NPC469480
0.8333	Intermediate Similarity	NPC30009
0.8323	Intermediate Similarity	NPC475953
0.8323	Intermediate Similarity	NPC474647
0.8322	Intermediate Similarity	NPC151425
0.8321	Intermediate Similarity	NPC150809
0.8301	Intermediate Similarity	NPC91634
0.8301	Intermediate Similarity	NPC119910
0.8301	Intermediate Similarity	NPC268718
0.8301	Intermediate Similarity	NPC150943
0.8301	Intermediate Similarity	NPC96593
0.8298	Intermediate Similarity	NPC121651
0.8289	Intermediate Similarity	NPC84935
0.8289	Intermediate Similarity	NPC190020
0.8289	Intermediate Similarity	NPC77679
0.8288	Intermediate Similarity	NPC212890
0.8288	Intermediate Similarity	NPC321696
0.8288	Intermediate Similarity	NPC321958
0.8286	Intermediate Similarity	NPC19890
0.8286	Intermediate Similarity	NPC110958
0.8278	Intermediate Similarity	NPC186316
0.8278	Intermediate Similarity	NPC254163
0.8276	Intermediate Similarity	NPC474036
0.8267	Intermediate Similarity	NPC245948
0.8264	Intermediate Similarity	NPC253722
0.8264	Intermediate Similarity	NPC307287
0.8264	Intermediate Similarity	NPC31751
0.8264	Intermediate Similarity	NPC253481
0.8261	Intermediate Similarity	NPC142985
0.8261	Intermediate Similarity	NPC339621
0.8261	Intermediate Similarity	NPC307042
0.8261	Intermediate Similarity	NPC470624
0.8261	Intermediate Similarity	NPC233961
0.8261	Intermediate Similarity	NPC476399
0.8261	Intermediate Similarity	NPC79184
0.8261	Intermediate Similarity	NPC237169
0.8261	Intermediate Similarity	NPC280399
0.8247	Intermediate Similarity	NPC239890
0.8247	Intermediate Similarity	NPC100465
0.8247	Intermediate Similarity	NPC288149
0.8247	Intermediate Similarity	NPC209411
0.8247	Intermediate Similarity	NPC152424
0.8247	Intermediate Similarity	NPC115624
0.8243	Intermediate Similarity	NPC85141
0.8239	Intermediate Similarity	NPC166184
0.8239	Intermediate Similarity	NPC281780
0.8239	Intermediate Similarity	NPC865
0.8231	Intermediate Similarity	NPC24257
0.8231	Intermediate Similarity	NPC153620
0.8231	Intermediate Similarity	NPC32058
0.8231	Intermediate Similarity	NPC25496
0.8231	Intermediate Similarity	NPC85734
0.8227	Intermediate Similarity	NPC141765
0.8227	Intermediate Similarity	NPC24490
0.8227	Intermediate Similarity	NPC126409
0.8227	Intermediate Similarity	NPC165155
0.8227	Intermediate Similarity	NPC99572
0.8227	Intermediate Similarity	NPC34103
0.8224	Intermediate Similarity	NPC301897
0.8224	Intermediate Similarity	NPC478055
0.8219	Intermediate Similarity	NPC318286
0.8219	Intermediate Similarity	NPC184702
0.8219	Intermediate Similarity	NPC327651
0.8219	Intermediate Similarity	NPC470932
0.8217	Intermediate Similarity	NPC42230

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC209229 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	827
0.2-0.3	1739
0.3-0.4	2675
0.4-0.5	1880
0.5-0.6	1171
0.6-0.7	505
0.7-0.8	117
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8467	Intermediate Similarity	NPD4967	Phase 2
0.8467	Intermediate Similarity	NPD4965	Approved
0.8467	Intermediate Similarity	NPD4966	Approved
0.8355	Intermediate Similarity	NPD6234	Discontinued
0.8267	Intermediate Similarity	NPD37	Approved
0.7987	Intermediate Similarity	NPD7228	Approved
0.7949	Intermediate Similarity	NPD5494	Approved
0.7868	Intermediate Similarity	NPD3705	Approved
0.7815	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7240	Approved
0.7785	Intermediate Similarity	NPD7199	Phase 2
0.7708	Intermediate Similarity	NPD230	Phase 1
0.7692	Intermediate Similarity	NPD5353	Approved
0.7692	Intermediate Similarity	NPD3817	Phase 2
0.7688	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD2534	Approved
0.7682	Intermediate Similarity	NPD2532	Approved
0.7682	Intermediate Similarity	NPD2533	Approved
0.7676	Intermediate Similarity	NPD3027	Phase 3
0.7658	Intermediate Similarity	NPD919	Approved
0.7651	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD4110	Phase 3
0.7635	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD1934	Approved
0.7532	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3882	Suspended
0.7516	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7473	Discontinued
0.7469	Intermediate Similarity	NPD5242	Approved
0.7466	Intermediate Similarity	NPD447	Suspended
0.7464	Intermediate Similarity	NPD17	Approved
0.7463	Intermediate Similarity	NPD5283	Phase 1
0.7453	Intermediate Similarity	NPD1247	Approved
0.744	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD3818	Discontinued
0.7405	Intermediate Similarity	NPD2801	Approved
0.7405	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD2438	Suspended
0.7379	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD3926	Phase 2
0.7355	Intermediate Similarity	NPD920	Approved
0.7347	Intermediate Similarity	NPD6355	Discontinued
0.7333	Intermediate Similarity	NPD6005	Phase 3
0.7333	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6004	Phase 3
0.7333	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6002	Phase 3
0.7305	Intermediate Similarity	NPD1608	Approved
0.7305	Intermediate Similarity	NPD2981	Phase 2
0.7289	Intermediate Similarity	NPD5844	Phase 1
0.7279	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD2979	Phase 3
0.7279	Intermediate Similarity	NPD1613	Approved
0.7273	Intermediate Similarity	NPD6799	Approved
0.7267	Intermediate Similarity	NPD2796	Approved
0.7254	Intermediate Similarity	NPD2982	Phase 2
0.7254	Intermediate Similarity	NPD2983	Phase 2
0.7237	Intermediate Similarity	NPD1243	Approved
0.7234	Intermediate Similarity	NPD1281	Approved
0.7226	Intermediate Similarity	NPD3146	Approved
0.7226	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5647	Approved
0.7215	Intermediate Similarity	NPD6599	Discontinued
0.7212	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD6166	Phase 2
0.7212	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7229	Phase 3
0.7193	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD1465	Phase 2
0.7188	Intermediate Similarity	NPD7819	Suspended
0.7184	Intermediate Similarity	NPD7296	Approved
0.7181	Intermediate Similarity	NPD6653	Approved
0.7172	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3018	Phase 2
0.717	Intermediate Similarity	NPD6386	Approved
0.717	Intermediate Similarity	NPD6385	Approved
0.7161	Intermediate Similarity	NPD1511	Approved
0.7143	Intermediate Similarity	NPD1358	Approved
0.7143	Intermediate Similarity	NPD5585	Approved
0.7143	Intermediate Similarity	NPD5402	Approved
0.7143	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7135	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD8127	Discontinued
0.7133	Intermediate Similarity	NPD6111	Discontinued
0.7123	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD5536	Phase 2
0.7118	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD5005	Approved
0.7111	Intermediate Similarity	NPD5006	Approved
0.7097	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD6233	Phase 2
0.7089	Intermediate Similarity	NPD1653	Approved
0.7089	Intermediate Similarity	NPD4210	Discontinued
0.7086	Intermediate Similarity	NPD3748	Approved
0.7083	Intermediate Similarity	NPD1283	Approved
0.7083	Intermediate Similarity	NPD7054	Approved
0.7078	Intermediate Similarity	NPD4628	Phase 3
0.707	Intermediate Similarity	NPD1512	Approved
0.707	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7075	Discontinued
0.7044	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7472	Approved
0.7039	Intermediate Similarity	NPD2935	Discontinued
0.7032	Intermediate Similarity	NPD6190	Approved
0.7027	Intermediate Similarity	NPD6798	Discontinued
0.7021	Intermediate Similarity	NPD5691	Approved
0.7021	Intermediate Similarity	NPD9268	Approved
0.7021	Intermediate Similarity	NPD1357	Approved
0.7021	Intermediate Similarity	NPD1651	Approved
0.7019	Intermediate Similarity	NPD6801	Discontinued
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4380	Phase 2
0.7	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1933	Approved
0.6993	Remote Similarity	NPD1375	Discontinued
0.6993	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5711	Approved
0.6988	Remote Similarity	NPD5710	Approved
0.6983	Remote Similarity	NPD4420	Approved
0.698	Remote Similarity	NPD8032	Phase 2
0.6978	Remote Similarity	NPD7680	Approved
0.6974	Remote Similarity	NPD7033	Discontinued
0.6974	Remote Similarity	NPD1510	Phase 2
0.6972	Remote Similarity	NPD1778	Approved
0.6968	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6559	Discontinued
0.6948	Remote Similarity	NPD1549	Phase 2
0.6944	Remote Similarity	NPD9269	Phase 2
0.6943	Remote Similarity	NPD4357	Discontinued
0.694	Remote Similarity	NPD3134	Approved
0.6939	Remote Similarity	NPD9494	Approved
0.6934	Remote Similarity	NPD228	Approved
0.6933	Remote Similarity	NPD1240	Approved
0.6928	Remote Similarity	NPD6100	Approved
0.6928	Remote Similarity	NPD1551	Phase 2
0.6928	Remote Similarity	NPD2531	Phase 2
0.6928	Remote Similarity	NPD6099	Approved
0.6919	Remote Similarity	NPD7808	Phase 3
0.6918	Remote Similarity	NPD5403	Approved
0.6905	Remote Similarity	NPD2403	Approved
0.6903	Remote Similarity	NPD1652	Phase 2
0.6903	Remote Similarity	NPD2800	Approved
0.6903	Remote Similarity	NPD2654	Approved
0.6901	Remote Similarity	NPD6797	Phase 2
0.6899	Remote Similarity	NPD5401	Approved
0.6899	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4359	Approved
0.6894	Remote Similarity	NPD7028	Phase 2
0.6892	Remote Similarity	NPD6832	Phase 2
0.6892	Remote Similarity	NPD4908	Phase 1
0.689	Remote Similarity	NPD7768	Phase 2
0.6887	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD7315	Approved
0.6886	Remote Similarity	NPD3787	Discontinued
0.6879	Remote Similarity	NPD7124	Phase 2
0.6875	Remote Similarity	NPD3686	Approved
0.6875	Remote Similarity	NPD3687	Approved
0.6875	Remote Similarity	NPD1610	Phase 2
0.6875	Remote Similarity	NPD422	Phase 1
0.6871	Remote Similarity	NPD1019	Discontinued
0.6867	Remote Similarity	NPD4062	Phase 3
0.6863	Remote Similarity	NPD2799	Discontinued
0.686	Remote Similarity	NPD7685	Pre-registration
0.686	Remote Similarity	NPD7251	Discontinued
0.6859	Remote Similarity	NPD3750	Approved
0.6852	Remote Similarity	NPD7411	Suspended
0.6848	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD7095	Approved
0.6842	Remote Similarity	NPD1607	Approved
0.6842	Remote Similarity	NPD2653	Approved
0.6839	Remote Similarity	NPD5958	Discontinued
0.6835	Remote Similarity	NPD1241	Discontinued
0.6829	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4060	Phase 1
0.6815	Remote Similarity	NPD2219	Phase 1
0.6803	Remote Similarity	NPD2797	Approved
0.6803	Remote Similarity	NPD6362	Approved
0.6803	Remote Similarity	NPD3267	Approved
0.6803	Remote Similarity	NPD3266	Approved
0.68	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD7097	Phase 1
0.6788	Remote Similarity	NPD2067	Discontinued
0.6781	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD4749	Approved
0.6779	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3657	Discovery
0.6776	Remote Similarity	NPD5124	Phase 1
0.6776	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD5763	Approved

Structure

CID209229 OpenBabel06191716002D 21 23 0 0 1 0 0 0 0 0999 V2000 -0.2044 -3.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 1.1826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2252 1.2871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9089 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 0.2045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7179 -1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -1.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 2.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 9 6 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 7 1 1 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 8 1 1 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10685181
ChEMBL	CHEMBL508457
ZINC

Physicochemical Properties

Molecular Weight:	294.11
ALogP:	-0.8786
MLogP:	2.45
XLogP:	0.543
# Rotatable Bonds:	7
Polar Surface Area:	63.22
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs