NPASS Natural Product

Natural Product: NPC200592

Natural Product ID:	NPC200592
Common Name:	Orbiculin A
IUPAC Name:
Synonyms:
Molecular Formula:	C33H38O9
Standard InCHIKey:	KYEKMLQQOXNBSD-HJJCBLRASA-N
Standard InCHI:	InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota		PMID[9461657]
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota		PMID[10346948]
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota	Root	PMID[9461657]
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	17
Others	12

Activity Type	# Activity
Cell Line	9
Others	20

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	49020	nM	9461657
NPT2	Others	Unspecified		IC50	=	64900	nM	9461657
NPT2	Others	Unspecified		IC50	=	800	nM	9461657
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	53160	nM	9461657
NPT2	Others	Unspecified		IC50	=	61910	nM	9461657
NPT2	Others	Unspecified		IC50	=	1150	nM	9461657
NPT383	Cell Line	SNB-19	Homo sapiens	IC50	=	40780	nM	9461657
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	48420	nM	9461657
NPT370	Cell Line	NCI-H23	Homo sapiens	IC50	=	41940	nM	9461657
NPT398	Cell Line	UACC-62	Homo sapiens	IC50	=	38770	nM	9461657
NPT386	Cell Line	KM12	Homo sapiens	IC50	=	38560	nM	9461657
NPT2	Others	Unspecified		IC50	=	7330	nM	9461657
NPT2	Others	Unspecified		Ratio IC50	=	1.11		9461657
NPT2	Others	Unspecified		Ratio IC50	=	1.6		9461657
NPT2	Others	Unspecified		Ratio IC50	=	0.95		9461657
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	300000	nM	11809076
NPT2	Others	Unspecified		IC50	=	31600	nM	10346948
NPT2	Others	Unspecified		IC50	=	32000	nM	10346948
NPT2	Others	Unspecified		IC50	=	400	nM	10346948
NPT2	Others	Unspecified		Ratio IC50	=	80		10346948
NPT2	Others	Unspecified		Ratio IC50	=	3		10346948
NPT2	Others	Unspecified		Ratio IC50	=	0.9		10346948
NPT2	Others	Unspecified		Ratio IC50	=	1.2		10346948
NPT2	Others	Unspecified		Activity	=	5.1	%	26854381
NPT2	Others	Unspecified		Activity	=	35.2	%	26854381
NPT2	Others	Unspecified		Activity	=	76.6	%	26854381
NPT2	Others	Unspecified		Activity	=	100	%	26854381
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	26854381

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 NPC200592 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	245
0.1-0.2	958
0.2-0.3	1570
0.3-0.4	3201
0.4-0.5	5861
0.5-0.6	7966
0.6-0.7	9317
0.7-0.8	1368
0.8-0.85	181
0.85-0.9	105
0.9-0.95	44
0.95-1	73

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC211137
1.0	High Similarity	NPC473081
1.0	High Similarity	NPC473085
1.0	High Similarity	NPC43241
1.0	High Similarity	NPC473060
1.0	High Similarity	NPC48017
1.0	High Similarity	NPC473758
1.0	High Similarity	NPC473109
1.0	High Similarity	NPC184747
1.0	High Similarity	NPC473112
1.0	High Similarity	NPC4341
1.0	High Similarity	NPC147880
1.0	High Similarity	NPC476094
1.0	High Similarity	NPC473613
0.9924	High Similarity	NPC214550
0.9924	High Similarity	NPC475652
0.9924	High Similarity	NPC210591
0.9847	High Similarity	NPC283375
0.9847	High Similarity	NPC183122
0.9776	High Similarity	NPC191082
0.9776	High Similarity	NPC475429
0.9776	High Similarity	NPC473673
0.9776	High Similarity	NPC139067
0.9776	High Similarity	NPC177340
0.9776	High Similarity	NPC147217
0.9776	High Similarity	NPC246480
0.9776	High Similarity	NPC270498
0.9704	High Similarity	NPC472570
0.9704	High Similarity	NPC67777
0.9704	High Similarity	NPC472573
0.9704	High Similarity	NPC57628
0.9704	High Similarity	NPC95810
0.9704	High Similarity	NPC95265
0.9704	High Similarity	NPC470231
0.9704	High Similarity	NPC70716
0.9704	High Similarity	NPC125106
0.9704	High Similarity	NPC51314
0.9704	High Similarity	NPC11685
0.9704	High Similarity	NPC476974
0.9704	High Similarity	NPC25768
0.9704	High Similarity	NPC163719
0.9704	High Similarity	NPC472569
0.9704	High Similarity	NPC188865
0.9695	High Similarity	NPC291638
0.9695	High Similarity	NPC195647
0.9695	High Similarity	NPC66761
0.9695	High Similarity	NPC17877
0.9695	High Similarity	NPC472577
0.9632	High Similarity	NPC472571
0.9632	High Similarity	NPC29704
0.9632	High Similarity	NPC473088
0.9632	High Similarity	NPC469349
0.9632	High Similarity	NPC471104
0.9632	High Similarity	NPC472568
0.9632	High Similarity	NPC158663
0.9632	High Similarity	NPC470157
0.9632	High Similarity	NPC171525
0.9632	High Similarity	NPC472572
0.9632	High Similarity	NPC476973
0.9632	High Similarity	NPC184817
0.9632	High Similarity	NPC96903
0.9632	High Similarity	NPC200471
0.9632	High Similarity	NPC177940
0.9632	High Similarity	NPC174982
0.9632	High Similarity	NPC470159
0.9632	High Similarity	NPC472575
0.9632	High Similarity	NPC70403
0.963	High Similarity	NPC163087
0.9618	High Similarity	NPC474608
0.9559	High Similarity	NPC470152
0.9559	High Similarity	NPC475759
0.9559	High Similarity	NPC241951
0.9559	High Similarity	NPC475122
0.9493	High Similarity	NPC281717
0.9481	High Similarity	NPC16912
0.9424	High Similarity	NPC92293
0.9424	High Similarity	NPC266265
0.9424	High Similarity	NPC476975
0.9424	High Similarity	NPC471101
0.9424	High Similarity	NPC301556
0.9424	High Similarity	NPC270590
0.942	High Similarity	NPC474935
0.9407	High Similarity	NPC90614
0.9407	High Similarity	NPC97667
0.9407	High Similarity	NPC171207
0.9357	High Similarity	NPC473214
0.9357	High Similarity	NPC254558
0.9357	High Similarity	NPC470245
0.9348	High Similarity	NPC472556
0.9338	High Similarity	NPC97947
0.9338	High Similarity	NPC27377
0.9338	High Similarity	NPC87448
0.9338	High Similarity	NPC472576
0.9338	High Similarity	NPC118080
0.9338	High Similarity	NPC41481
0.9338	High Similarity	NPC291599
0.9313	High Similarity	NPC147561
0.9291	High Similarity	NPC470153
0.9286	High Similarity	NPC473215
0.9265	High Similarity	NPC477904
0.9265	High Similarity	NPC100913
0.9265	High Similarity	NPC183270
0.9265	High Similarity	NPC275592
0.9197	High Similarity	NPC224491
0.9118	High Similarity	NPC475373
0.9097	High Similarity	NPC282239
0.9091	High Similarity	NPC477905
0.9085	High Similarity	NPC31829
0.9071	High Similarity	NPC471100
0.9071	High Similarity	NPC471107
0.9034	High Similarity	NPC106895
0.9008	High Similarity	NPC473110
0.9008	High Similarity	NPC473111
0.9008	High Similarity	NPC473082
0.9007	High Similarity	NPC473602
0.9007	High Similarity	NPC209592
0.9007	High Similarity	NPC48599
0.8993	High Similarity	NPC34012
0.8986	High Similarity	NPC472547
0.8973	High Similarity	NPC472393
0.8958	High Similarity	NPC472548
0.8944	High Similarity	NPC473760
0.8931	High Similarity	NPC114927
0.8931	High Similarity	NPC473083
0.8929	High Similarity	NPC91703
0.8921	High Similarity	NPC266374
0.8913	High Similarity	NPC472371
0.8913	High Similarity	NPC472395
0.8912	High Similarity	NPC471102
0.8905	High Similarity	NPC472545
0.8905	High Similarity	NPC472551
0.8904	High Similarity	NPC217091
0.8889	High Similarity	NPC51602
0.8857	High Similarity	NPC472546
0.8849	High Similarity	NPC475400
0.8841	High Similarity	NPC39549
0.8836	High Similarity	NPC472549
0.8836	High Similarity	NPC228204
0.8836	High Similarity	NPC26033
0.8836	High Similarity	NPC34066
0.8832	High Similarity	NPC473216
0.8832	High Similarity	NPC473399
0.8819	High Similarity	NPC7095
0.8819	High Similarity	NPC112216
0.8819	High Similarity	NPC469448
0.8794	High Similarity	NPC477894
0.8767	High Similarity	NPC472030
0.8767	High Similarity	NPC472022
0.8767	High Similarity	NPC242262
0.8767	High Similarity	NPC237549
0.8767	High Similarity	NPC257213
0.8767	High Similarity	NPC77719
0.8767	High Similarity	NPC265395
0.8767	High Similarity	NPC473414
0.8767	High Similarity	NPC1173
0.8767	High Similarity	NPC472005
0.8767	High Similarity	NPC256142
0.8767	High Similarity	NPC249471
0.8767	High Similarity	NPC304876
0.8767	High Similarity	NPC158333
0.8759	High Similarity	NPC48929
0.8759	High Similarity	NPC471103
0.875	High Similarity	NPC81698
0.875	High Similarity	NPC250046
0.875	High Similarity	NPC60509
0.875	High Similarity	NPC76103
0.875	High Similarity	NPC472394
0.875	High Similarity	NPC238370
0.8741	High Similarity	NPC240115
0.8733	High Similarity	NPC472574
0.8732	High Similarity	NPC34943
0.8732	High Similarity	NPC38696
0.8707	High Similarity	NPC469422
0.8707	High Similarity	NPC112523
0.8707	High Similarity	NPC473611
0.8707	High Similarity	NPC114410
0.8702	High Similarity	NPC70973
0.869	High Similarity	NPC198455
0.869	High Similarity	NPC165260
0.869	High Similarity	NPC161239
0.8671	High Similarity	NPC125882
0.8671	High Similarity	NPC127857
0.8667	High Similarity	NPC476077
0.8662	High Similarity	NPC191387
0.8662	High Similarity	NPC131966
0.8658	High Similarity	NPC469399
0.8657	High Similarity	NPC470753
0.8657	High Similarity	NPC473220
0.8649	High Similarity	NPC323001
0.8649	High Similarity	NPC326235
0.8639	High Similarity	NPC472657
0.8639	High Similarity	NPC472658
0.8633	High Similarity	NPC472374
0.8633	High Similarity	NPC472372
0.863	High Similarity	NPC96308
0.8626	High Similarity	NPC311175
0.8626	High Similarity	NPC37641
0.8611	High Similarity	NPC20255
0.8611	High Similarity	NPC475552
0.86	High Similarity	NPC477623

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC200592 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	784
0.2-0.3	1248
0.3-0.4	2552
0.4-0.5	2468
0.5-0.6	1355
0.6-0.7	451
0.7-0.8	56
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
0.7943	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD7236	Approved
0.7778	Intermediate Similarity	NPD7239	Suspended
0.7778	Intermediate Similarity	NPD7799	Discontinued
0.773	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD8434	Phase 2
0.7569	Intermediate Similarity	NPD7008	Discontinued
0.756	Intermediate Similarity	NPD8407	Phase 2
0.7519	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD8435	Approved
0.7485	Intermediate Similarity	NPD8368	Discontinued
0.7485	Intermediate Similarity	NPD8361	Approved
0.7485	Intermediate Similarity	NPD8360	Approved
0.7469	Intermediate Similarity	NPD8127	Discontinued
0.7412	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7961	Discontinued
0.733	Intermediate Similarity	NPD8485	Approved
0.7329	Intermediate Similarity	NPD7058	Phase 2
0.7329	Intermediate Similarity	NPD7057	Phase 3
0.732	Intermediate Similarity	NPD8166	Discontinued
0.7308	Intermediate Similarity	NPD6273	Approved
0.7305	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD3764	Approved
0.7241	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD2182	Approved
0.7234	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD7741	Discontinued
0.7208	Intermediate Similarity	NPD4628	Phase 3
0.7207	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD5844	Phase 1
0.7195	Intermediate Similarity	NPD5494	Approved
0.7174	Intermediate Similarity	NPD5951	Approved
0.717	Intermediate Similarity	NPD7458	Discontinued
0.7168	Intermediate Similarity	NPD8150	Discontinued
0.7153	Intermediate Similarity	NPD6858	Approved
0.7153	Intermediate Similarity	NPD7094	Approved
0.7152	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD37	Approved
0.7133	Intermediate Similarity	NPD6287	Discontinued
0.7124	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD4198	Discontinued
0.7117	Intermediate Similarity	NPD4965	Approved
0.7117	Intermediate Similarity	NPD4966	Approved
0.7117	Intermediate Similarity	NPD4967	Phase 2
0.7102	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7819	Suspended
0.7097	Intermediate Similarity	NPD7003	Approved
0.7067	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6190	Approved
0.705	Intermediate Similarity	NPD2629	Approved
0.703	Intermediate Similarity	NPD6234	Discontinued
0.7023	Intermediate Similarity	NPD1238	Approved
0.7012	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7768	Phase 2
0.7	Intermediate Similarity	NPD7713	Phase 3
0.6994	Remote Similarity	NPD8313	Approved
0.6994	Remote Similarity	NPD8312	Approved
0.6993	Remote Similarity	NPD5125	Phase 3
0.6993	Remote Similarity	NPD5126	Approved
0.6993	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3748	Approved
0.6989	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7473	Discontinued
0.6948	Remote Similarity	NPD2438	Suspended
0.6941	Remote Similarity	NPD7228	Approved
0.694	Remote Similarity	NPD164	Approved
0.6918	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6599	Discontinued
0.6905	Remote Similarity	NPD6232	Discontinued
0.6902	Remote Similarity	NPD7497	Discontinued
0.6901	Remote Similarity	NPD7610	Discontinued
0.6894	Remote Similarity	NPD7798	Approved
0.689	Remote Similarity	NPD8455	Phase 2
0.689	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD8032	Phase 2
0.6879	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD7075	Discontinued
0.6861	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5402	Approved
0.6839	Remote Similarity	NPD5405	Approved
0.6839	Remote Similarity	NPD5404	Approved
0.6839	Remote Similarity	NPD5406	Approved
0.6839	Remote Similarity	NPD5408	Approved
0.6826	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD2067	Discontinued
0.681	Remote Similarity	NPD4380	Phase 2
0.68	Remote Similarity	NPD6832	Phase 2
0.6788	Remote Similarity	NPD5760	Phase 2
0.6788	Remote Similarity	NPD5761	Phase 2
0.6782	Remote Similarity	NPD7685	Pre-registration
0.6782	Remote Similarity	NPD7240	Approved
0.6776	Remote Similarity	NPD6663	Approved
0.6772	Remote Similarity	NPD3750	Approved
0.6768	Remote Similarity	NPD7411	Suspended
0.675	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3226	Approved
0.6747	Remote Similarity	NPD3817	Phase 2
0.6733	Remote Similarity	NPD5736	Approved
0.6732	Remote Similarity	NPD2979	Phase 3
0.6731	Remote Similarity	NPD2935	Discontinued
0.6731	Remote Similarity	NPD2796	Approved
0.673	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD5403	Approved
0.6727	Remote Similarity	NPD6801	Discontinued
0.6725	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD7700	Phase 2
0.6721	Remote Similarity	NPD7699	Phase 2
0.6714	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.671	Remote Similarity	NPD7097	Phase 1
0.6708	Remote Similarity	NPD2532	Approved
0.6708	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD2534	Approved
0.6708	Remote Similarity	NPD5401	Approved
0.6708	Remote Similarity	NPD2533	Approved
0.6702	Remote Similarity	NPD8462	Phase 1
0.669	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD6355	Discontinued
0.6688	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD2346	Discontinued
0.6688	Remote Similarity	NPD7266	Discontinued
0.6686	Remote Similarity	NPD6559	Discontinued
0.6686	Remote Similarity	NPD6764	Approved
0.6686	Remote Similarity	NPD6765	Approved
0.6684	Remote Similarity	NPD8320	Phase 1
0.6684	Remote Similarity	NPD8319	Approved
0.6667	Remote Similarity	NPD7714	Approved
0.6667	Remote Similarity	NPD7715	Approved
0.6648	Remote Similarity	NPD6534	Approved
0.6648	Remote Similarity	NPD6535	Approved
0.6647	Remote Similarity	NPD6959	Discontinued
0.6647	Remote Similarity	NPD7199	Phase 2
0.6646	Remote Similarity	NPD6799	Approved
0.6644	Remote Similarity	NPD5667	Approved
0.6631	Remote Similarity	NPD7435	Discontinued
0.6623	Remote Similarity	NPD4307	Phase 2
0.6622	Remote Similarity	NPD3972	Approved
0.6618	Remote Similarity	NPD1929	Approved
0.6618	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD1930	Approved
0.6605	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD230	Phase 1
0.657	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD5909	Discontinued
0.6568	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD3749	Approved
0.6566	Remote Similarity	NPD6385	Approved
0.6566	Remote Similarity	NPD6386	Approved
0.6566	Remote Similarity	NPD6873	Phase 2
0.6564	Remote Similarity	NPD8404	Phase 2
0.6562	Remote Similarity	NPD4110	Phase 3
0.6562	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD2799	Discontinued
0.6558	Remote Similarity	NPD6233	Phase 2
0.6554	Remote Similarity	NPD1281	Approved
0.6552	Remote Similarity	NPD3818	Discontinued
0.6543	Remote Similarity	NPD7696	Phase 3
0.6543	Remote Similarity	NPD7698	Approved
0.6543	Remote Similarity	NPD7697	Approved
0.6541	Remote Similarity	NPD1989	Approved
0.6536	Remote Similarity	NPD6785	Approved
0.6536	Remote Similarity	NPD6784	Approved
0.6536	Remote Similarity	NPD7095	Approved
0.6533	Remote Similarity	NPD1876	Approved
0.6532	Remote Similarity	NPD6166	Phase 2
0.6532	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD17	Approved
0.6529	Remote Similarity	NPD919	Approved
0.6527	Remote Similarity	NPD1934	Approved
0.6525	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD920	Approved
0.6515	Remote Similarity	NPD1202	Approved
0.6514	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD7229	Phase 3
0.651	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.651	Remote Similarity	NPD6637	Approved
0.651	Remote Similarity	NPD7874	Approved
0.6508	Remote Similarity	NPD7871	Phase 2
0.6508	Remote Similarity	NPD7870	Phase 2
0.6507	Remote Similarity	NPD9545	Approved
0.6506	Remote Similarity	NPD7028	Phase 2
0.6505	Remote Similarity	NPD8285	Discontinued
0.6503	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD2569	Approved
0.6497	Remote Similarity	NPD2567	Approved
0.6494	Remote Similarity	NPD2313	Discontinued
0.6494	Remote Similarity	NPD6798	Discontinued
0.6494	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD6823	Phase 2
0.6488	Remote Similarity	NPD1465	Phase 2
0.6478	Remote Similarity	NPD6005	Phase 3

Structure

CID200592 OpenBabel06191715592D 42 46 0 0 1 0 0 0 0 0999 V2000 -0.4657 1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 4.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 1.5476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4727 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.5909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0995 2.0476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1468 -0.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1401 -0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 1.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5967 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7662 0.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5295 3.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 2.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -2.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 2.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -0.4900 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 33 1 6 0 0 0 20 34 2 0 0 0 0 20 38 1 0 0 0 0 21 35 2 0 0 0 0 21 39 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 18 1 1 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 38 1 6 0 0 0 26 32 1 1 0 0 0 26 40 1 0 0 0 0 27 33 1 6 0 0 0 27 41 1 0 0 0 0 28 32 1 6 0 0 0 28 39 1 0 0 0 0 29 36 2 0 0 0 0 29 40 1 0 0 0 0 30 37 2 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 32 33 1 6 0 0 0 33 42 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10627032
ChEMBL	CHEMBL500894
ZINC

Physicochemical Properties

Molecular Weight:	578.25
ALogP:	0.2196
MLogP:	4.1
XLogP:	8.292
# Rotatable Bonds:	16
Polar Surface Area:	114.43
# H-Bond Aceptor:	9
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	42

Download Data

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