NPASS Natural Product

Natural Product: NPC34066

Natural Product ID:	NPC34066
Common Name:	Benzoylpaeoniflorin
IUPAC Name:
Synonyms:	Benzoylpaeoniflorin
Molecular Formula:	C30H32O12
Standard InCHIKey:	LATYEZNGPQKAIK-QFZPXPOBSA-N
Standard InCHI:	InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1
Canonical SMILES:	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)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
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota		Daejeon, Korea	2007-JAN	PMID[19670875]
NPO15265	Paeonia rockii	Species	Paeoniaceae	Eukaryota	roots	Whitessence Srl, Viterbo, Italy	2005-OCT	PMID[21954959]
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota				TM-MC*
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				TCMID*
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota				TCMID*
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota				TCMID*
NPO21458	Radix paeoniae rubra	Species	Lymnaeidae	Eukaryota				TCMID*
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota	roots			PMID[19691309]
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	3
Others	4

Activity Type	# Activity
Cell Line	5
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	>	50000	nM	19670875
NPT2	Others	Unspecified		IC50	>	500000	nM	19670875
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	86.3	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	81.4	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	79.5	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	68.6	%	19691309
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000	nM	23067550

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 NPC34066 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	226
0.1-0.2	864
0.2-0.3	1707
0.3-0.4	3061
0.4-0.5	5920
0.5-0.6	7811
0.6-0.7	9014
0.7-0.8	1924
0.8-0.85	156
0.85-0.9	133
0.9-0.95	65
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9862	High Similarity	NPC469422
0.9722	High Similarity	NPC469448
0.9655	High Similarity	NPC469415
0.9597	High Similarity	NPC477623
0.9592	High Similarity	NPC469398
0.9586	High Similarity	NPC222102
0.9586	High Similarity	NPC303429
0.953	High Similarity	NPC469399
0.9333	High Similarity	NPC469417
0.9262	High Similarity	NPC133430
0.9262	High Similarity	NPC469477
0.9241	High Similarity	NPC470152
0.9241	High Similarity	NPC241951
0.9241	High Similarity	NPC475759
0.9231	High Similarity	NPC149002
0.9231	High Similarity	NPC469396
0.9231	High Similarity	NPC469458
0.9231	High Similarity	NPC88176
0.9178	High Similarity	NPC472572
0.9178	High Similarity	NPC473088
0.9178	High Similarity	NPC174982
0.9178	High Similarity	NPC476973
0.9178	High Similarity	NPC177940
0.9178	High Similarity	NPC29704
0.9178	High Similarity	NPC184817
0.9178	High Similarity	NPC470159
0.9178	High Similarity	NPC158663
0.9178	High Similarity	NPC171525
0.9178	High Similarity	NPC469349
0.9178	High Similarity	NPC472575
0.9178	High Similarity	NPC472568
0.9178	High Similarity	NPC96903
0.9178	High Similarity	NPC200471
0.9178	High Similarity	NPC470157
0.9178	High Similarity	NPC70403
0.9178	High Similarity	NPC472571
0.9178	High Similarity	NPC471104
0.9172	High Similarity	NPC163087
0.9167	High Similarity	NPC472576
0.9167	High Similarity	NPC27377
0.9167	High Similarity	NPC41481
0.9167	High Similarity	NPC97947
0.9167	High Similarity	NPC87448
0.9167	High Similarity	NPC291599
0.9167	High Similarity	NPC118080
0.911	High Similarity	NPC95810
0.911	High Similarity	NPC57628
0.911	High Similarity	NPC125106
0.911	High Similarity	NPC188865
0.911	High Similarity	NPC476974
0.911	High Similarity	NPC163719
0.911	High Similarity	NPC472573
0.911	High Similarity	NPC475122
0.911	High Similarity	NPC25768
0.911	High Similarity	NPC95265
0.911	High Similarity	NPC11685
0.911	High Similarity	NPC472569
0.911	High Similarity	NPC472570
0.911	High Similarity	NPC70716
0.9108	High Similarity	NPC469459
0.9097	High Similarity	NPC171207
0.9097	High Similarity	NPC90614
0.9097	High Similarity	NPC100913
0.9097	High Similarity	NPC275592
0.9097	High Similarity	NPC97667
0.9073	High Similarity	NPC5115
0.9057	High Similarity	NPC469421
0.9045	High Similarity	NPC469420
0.9034	High Similarity	NPC16912
0.9007	High Similarity	NPC472658
0.9007	High Similarity	NPC472657
0.9	High Similarity	NPC477617
0.9	High Similarity	NPC148185
0.8993	High Similarity	NPC471101
0.8993	High Similarity	NPC270590
0.8993	High Similarity	NPC301556
0.8993	High Similarity	NPC92293
0.8993	High Similarity	NPC476975
0.8993	High Similarity	NPC266265
0.8986	High Similarity	NPC474935
0.8954	High Similarity	NPC318447
0.8954	High Similarity	NPC322048
0.8933	High Similarity	NPC470245
0.8933	High Similarity	NPC473214
0.8926	High Similarity	NPC281717
0.8919	High Similarity	NPC472556
0.8912	High Similarity	NPC91703
0.8889	High Similarity	NPC326235
0.8889	High Similarity	NPC323001
0.8874	High Similarity	NPC470153
0.8867	High Similarity	NPC473215
0.8854	High Similarity	NPC293568
0.8854	High Similarity	NPC117943
0.8839	High Similarity	NPC326328
0.8839	High Similarity	NPC309991
0.8839	High Similarity	NPC323356
0.8839	High Similarity	NPC471138
0.8836	High Similarity	NPC472547
0.8836	High Similarity	NPC473758
0.8836	High Similarity	NPC473112
0.8836	High Similarity	NPC473613
0.8836	High Similarity	NPC473081
0.8836	High Similarity	NPC473085
0.8836	High Similarity	NPC200592
0.8836	High Similarity	NPC147880
0.8836	High Similarity	NPC473060
0.8836	High Similarity	NPC473109
0.8836	High Similarity	NPC4341
0.8836	High Similarity	NPC48017
0.8836	High Similarity	NPC476094
0.8836	High Similarity	NPC43241
0.8836	High Similarity	NPC184747
0.8836	High Similarity	NPC211137
0.8828	High Similarity	NPC283375
0.8828	High Similarity	NPC183122
0.8819	High Similarity	NPC472577
0.8819	High Similarity	NPC195647
0.8819	High Similarity	NPC66761
0.8819	High Similarity	NPC17877
0.8819	High Similarity	NPC291638
0.8816	High Similarity	NPC472548
0.8816	High Similarity	NPC477905
0.8808	High Similarity	NPC476173
0.8797	High Similarity	NPC473557
0.8797	High Similarity	NPC473468
0.8797	High Similarity	NPC475567
0.878	High Similarity	NPC260300
0.8776	High Similarity	NPC224491
0.8774	High Similarity	NPC476784
0.8767	High Similarity	NPC475652
0.8767	High Similarity	NPC214550
0.8767	High Similarity	NPC210591
0.8758	High Similarity	NPC471135
0.875	High Similarity	NPC474608
0.875	High Similarity	NPC469419
0.8742	High Similarity	NPC475531
0.8742	High Similarity	NPC120012
0.8742	High Similarity	NPC475175
0.8742	High Similarity	NPC475198
0.8733	High Similarity	NPC478263
0.8733	High Similarity	NPC469513
0.8725	High Similarity	NPC38696
0.872	High Similarity	NPC469397
0.8716	High Similarity	NPC34012
0.8701	High Similarity	NPC472549
0.8701	High Similarity	NPC469456
0.8701	High Similarity	NPC132599
0.8701	High Similarity	NPC469730
0.8701	High Similarity	NPC473632
0.8699	High Similarity	NPC39549
0.8688	High Similarity	NPC265600
0.8679	High Similarity	NPC477491
0.8675	High Similarity	NPC473760
0.8671	High Similarity	NPC66193
0.8667	High Similarity	NPC80360
0.8667	High Similarity	NPC478264
0.8658	High Similarity	NPC473673
0.8658	High Similarity	NPC177340
0.8658	High Similarity	NPC270498
0.8658	High Similarity	NPC147217
0.8658	High Similarity	NPC246480
0.8658	High Similarity	NPC139067
0.8658	High Similarity	NPC191082
0.8658	High Similarity	NPC475429
0.8645	High Similarity	NPC290683
0.8645	High Similarity	NPC106895
0.8645	High Similarity	NPC475548
0.8645	High Similarity	NPC475638
0.8634	High Similarity	NPC477469
0.8634	High Similarity	NPC477471
0.8634	High Similarity	NPC477473
0.8634	High Similarity	NPC477466
0.863	High Similarity	NPC472551
0.863	High Similarity	NPC472545
0.8627	High Similarity	NPC471103
0.8616	High Similarity	NPC471493
0.8616	High Similarity	NPC471134
0.8614	High Similarity	NPC195114
0.8609	High Similarity	NPC209592
0.8609	High Similarity	NPC48599
0.8609	High Similarity	NPC240115
0.8609	High Similarity	NPC473602
0.86	High Similarity	NPC67777
0.86	High Similarity	NPC51314
0.86	High Similarity	NPC470231
0.8581	High Similarity	NPC477904
0.8581	High Similarity	NPC183270
0.8581	High Similarity	NPC282239
0.8581	High Similarity	NPC473611
0.8571	High Similarity	NPC102465
0.8563	High Similarity	NPC188217
0.8562	High Similarity	NPC473216
0.8562	High Similarity	NPC473399
0.8562	High Similarity	NPC31829
0.8562	High Similarity	NPC61891
0.8553	High Similarity	NPC150893
0.8553	High Similarity	NPC217918
0.8553	High Similarity	NPC329960
0.8553	High Similarity	NPC295408
0.8543	High Similarity	NPC92867

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC34066 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	707
0.2-0.3	1370
0.3-0.4	2649
0.4-0.5	2530
0.5-0.6	1273
0.6-0.7	345
0.7-0.8	57
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8303	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD7799	Discontinued
0.7973	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD8407	Phase 2
0.7733	Intermediate Similarity	NPD8368	Discontinued
0.7722	Intermediate Similarity	NPD7236	Approved
0.7706	Intermediate Similarity	NPD7228	Approved
0.7657	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD8361	Approved
0.7627	Intermediate Similarity	NPD8435	Approved
0.7627	Intermediate Similarity	NPD8360	Approved
0.7593	Intermediate Similarity	NPD7239	Suspended
0.759	Intermediate Similarity	NPD4967	Phase 2
0.759	Intermediate Similarity	NPD4966	Approved
0.759	Intermediate Similarity	NPD4965	Approved
0.7529	Intermediate Similarity	NPD7240	Approved
0.7514	Intermediate Similarity	NPD8434	Phase 2
0.7514	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6234	Discontinued
0.7444	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD5126	Approved
0.7415	Intermediate Similarity	NPD5125	Phase 3
0.741	Intermediate Similarity	NPD37	Approved
0.7355	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD8313	Approved
0.7345	Intermediate Similarity	NPD8312	Approved
0.7296	Intermediate Similarity	NPD7266	Discontinued
0.7262	Intermediate Similarity	NPD8455	Phase 2
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.7232	Intermediate Similarity	NPD6559	Discontinued
0.7229	Intermediate Similarity	NPD7458	Discontinued
0.719	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD8485	Approved
0.7176	Intermediate Similarity	NPD7057	Phase 3
0.7176	Intermediate Similarity	NPD7058	Phase 2
0.7161	Intermediate Similarity	NPD7008	Discontinued
0.716	Intermediate Similarity	NPD4628	Phase 3
0.7159	Intermediate Similarity	NPD5844	Phase 1
0.7135	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD8150	Discontinued
0.711	Intermediate Similarity	NPD8127	Discontinued
0.711	Intermediate Similarity	NPD7199	Phase 2
0.7081	Intermediate Similarity	NPD6535	Approved
0.7081	Intermediate Similarity	NPD6534	Approved
0.7059	Intermediate Similarity	NPD7700	Phase 2
0.7059	Intermediate Similarity	NPD7699	Phase 2
0.7053	Intermediate Similarity	NPD7435	Discontinued
0.7048	Intermediate Similarity	NPD6273	Approved
0.703	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7074	Phase 3
0.7016	Intermediate Similarity	NPD8320	Phase 1
0.7016	Intermediate Similarity	NPD8319	Approved
0.7012	Intermediate Similarity	NPD6190	Approved
0.7007	Intermediate Similarity	NPD2629	Approved
0.7006	Intermediate Similarity	NPD3764	Approved
0.7006	Intermediate Similarity	NPD3818	Discontinued
0.7006	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7054	Approved
0.6966	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4198	Discontinued
0.6957	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD8166	Discontinued
0.6939	Remote Similarity	NPD8462	Phase 1
0.6933	Remote Similarity	NPD7741	Discontinued
0.6932	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7472	Approved
0.6911	Remote Similarity	NPD6823	Phase 2
0.6906	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD6779	Approved
0.6895	Remote Similarity	NPD6781	Approved
0.6895	Remote Similarity	NPD6780	Approved
0.6895	Remote Similarity	NPD6778	Approved
0.6895	Remote Similarity	NPD6782	Approved
0.6895	Remote Similarity	NPD6777	Approved
0.6895	Remote Similarity	NPD6776	Approved
0.6892	Remote Similarity	NPD5951	Approved
0.6886	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4380	Phase 2
0.6875	Remote Similarity	NPD7497	Discontinued
0.6875	Remote Similarity	NPD7680	Approved
0.6871	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD7516	Approved
0.686	Remote Similarity	NPD7819	Suspended
0.686	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD7961	Discontinued
0.6851	Remote Similarity	NPD7251	Discontinued
0.6849	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD7075	Discontinued
0.6837	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7874	Approved
0.6824	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7507	Approved
0.6813	Remote Similarity	NPD7808	Phase 3
0.68	Remote Similarity	NPD7327	Approved
0.68	Remote Similarity	NPD7328	Approved
0.6797	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6797	Phase 2
0.6795	Remote Similarity	NPD7319	Approved
0.6788	Remote Similarity	NPD7696	Phase 3
0.6788	Remote Similarity	NPD6674	Discontinued
0.6788	Remote Similarity	NPD7698	Approved
0.6788	Remote Similarity	NPD7697	Approved
0.6784	Remote Similarity	NPD7028	Phase 2
0.6763	Remote Similarity	NPD5761	Phase 2
0.6763	Remote Similarity	NPD5760	Phase 2
0.6761	Remote Similarity	NPD5494	Approved
0.676	Remote Similarity	NPD7473	Discontinued
0.6759	Remote Similarity	NPD6686	Approved
0.6755	Remote Similarity	NPD6213	Phase 3
0.6755	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6212	Phase 3
0.6753	Remote Similarity	NPD7871	Phase 2
0.6753	Remote Similarity	NPD7870	Phase 2
0.6747	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7003	Approved
0.6735	Remote Similarity	NPD7701	Phase 2
0.6732	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD5402	Approved
0.6722	Remote Similarity	NPD3751	Discontinued
0.6718	Remote Similarity	NPD7999	Approved
0.6717	Remote Similarity	NPD7801	Approved
0.6716	Remote Similarity	NPD8404	Phase 2
0.6707	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD8151	Discontinued
0.6689	Remote Similarity	NPD969	Suspended
0.6687	Remote Similarity	NPD7097	Phase 1
0.6686	Remote Similarity	NPD6599	Discontinued
0.6685	Remote Similarity	NPD3787	Discontinued
0.6685	Remote Similarity	NPD6232	Discontinued
0.6667	Remote Similarity	NPD6764	Approved
0.6667	Remote Similarity	NPD6765	Approved
0.6649	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7411	Suspended
0.6646	Remote Similarity	NPD6663	Approved
0.6633	Remote Similarity	NPD7783	Phase 2
0.6633	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD6166	Phase 2
0.6611	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6801	Discontinued
0.6608	Remote Similarity	NPD5403	Approved
0.6599	Remote Similarity	NPD2182	Approved
0.6599	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD7768	Phase 2
0.6588	Remote Similarity	NPD5401	Approved
0.6587	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.657	Remote Similarity	NPD1653	Approved
0.6566	Remote Similarity	NPD2346	Discontinued
0.6564	Remote Similarity	NPD6355	Discontinued
0.6558	Remote Similarity	NPD8380	Approved
0.6558	Remote Similarity	NPD8335	Approved
0.6558	Remote Similarity	NPD7503	Approved
0.6558	Remote Similarity	NPD8033	Approved
0.6558	Remote Similarity	NPD8379	Approved
0.6558	Remote Similarity	NPD8378	Approved
0.6558	Remote Similarity	NPD8296	Approved
0.6548	Remote Similarity	NPD3750	Approved
0.6548	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD7714	Approved
0.6543	Remote Similarity	NPD7715	Approved
0.6538	Remote Similarity	NPD6287	Discontinued
0.6536	Remote Similarity	NPD7610	Discontinued
0.6535	Remote Similarity	NPD7930	Approved
0.6534	Remote Similarity	NPD3817	Phase 2
0.6533	Remote Similarity	NPD7094	Approved
0.6533	Remote Similarity	NPD6858	Approved
0.6532	Remote Similarity	NPD3226	Approved
0.6524	Remote Similarity	NPD6785	Approved
0.6524	Remote Similarity	NPD6784	Approved
0.6517	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD1934	Approved
0.651	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD5404	Approved
0.6506	Remote Similarity	NPD2935	Discontinued
0.6506	Remote Similarity	NPD5408	Approved
0.6506	Remote Similarity	NPD5406	Approved
0.6506	Remote Similarity	NPD5405	Approved
0.6505	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.65	Remote Similarity	NPD5736	Approved
0.6494	Remote Similarity	NPD8377	Approved
0.6494	Remote Similarity	NPD8294	Approved
0.6491	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD2532	Approved
0.6491	Remote Similarity	NPD2534	Approved
0.6491	Remote Similarity	NPD2533	Approved
0.6477	Remote Similarity	NPD1465	Phase 2
0.6467	Remote Similarity	NPD6002	Phase 3
0.6467	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD6004	Phase 3
0.6467	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD2343	Clinical (unspecified phase)

Structure

CID34066 OpenBabel06191715362D 42 48 0 0 1 0 0 0 0 0999 V2000 0.4330 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5913 -2.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8864 -1.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7729 -1.0236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7729 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 0.5118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0807 -3.0560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0981 -1.3546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6254 -2.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6436 -3.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8842 -1.2514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8864 -2.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -1.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -3.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -1.0822 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 -0.8864 1.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -3.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 37 1 0 0 0 0 14 27 1 0 0 0 0 14 29 1 0 0 0 0 15 28 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 13 1 6 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 28 1 1 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 1 0 0 0 21 22 1 0 0 0 0 21 32 1 6 0 0 0 22 25 1 0 0 0 0 22 33 1 1 0 0 0 23 34 2 0 0 0 0 23 37 1 0 0 0 0 24 35 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 6 0 0 0 26 28 1 1 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 30 1 1 0 0 0 27 41 1 0 0 0 0 28 30 1 6 0 0 0 29 36 1 6 0 0 0 29 42 1 0 0 0 0 30 40 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882878
ChEMBL	CHEMBL1077641
ZINC

Physicochemical Properties

Molecular Weight:	584.19
ALogP:	-3.022
MLogP:	3.44
XLogP:	4.277
# Rotatable Bonds:	15
Polar Surface Area:	170.44
# H-Bond Aceptor:	12
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	42

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