NPASS Natural Product

Natural Product: NPC303429

Natural Product ID:	NPC303429
Common Name:	Paeoniflorin
IUPAC Name:
Synonyms:	Paeoniflorin; Peoniflorin
Molecular Formula:	C23H28O11
Standard InCHIKey:	YKRGDOXKVOZESV-QYDSDWLYSA-N
Standard InCHI:	InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)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]
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota	roots			PMID[19691309]
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	4
Others	8

Activity Type	# Activity
Cell Line	6
Individual Protein	5
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	=	100.3	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	87.8	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	79.5	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	66.7	%	19691309
NPT848	Cell Line	N9	Homo sapiens	IC50	=	27800	nM	19691309
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	70.16	%	22137340
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	71.88	%	22137340
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000	nM	23067550
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	109.48	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	101.83	%	23571415

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 NPC303429 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	218
0.1-0.2	844
0.2-0.3	1706
0.3-0.4	3130
0.4-0.5	6138
0.5-0.6	7952
0.6-0.7	9006
0.7-0.8	1565
0.8-0.85	200
0.85-0.9	108
0.9-0.95	17
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC222102
0.9929	High Similarity	NPC469415
0.9722	High Similarity	NPC469422
0.9722	High Similarity	NPC469398
0.9586	High Similarity	NPC34066
0.9459	High Similarity	NPC477623
0.9384	High Similarity	NPC133430
0.9384	High Similarity	NPC469477
0.932	High Similarity	NPC5115
0.931	High Similarity	NPC469448
0.9211	High Similarity	NPC293568
0.9211	High Similarity	NPC117943
0.9133	High Similarity	NPC469399
0.9091	High Similarity	NPC120012
0.9032	High Similarity	NPC265600
0.9021	High Similarity	NPC291599
0.9021	High Similarity	NPC27377
0.9021	High Similarity	NPC97947
0.9021	High Similarity	NPC41481
0.9021	High Similarity	NPC472576
0.9021	High Similarity	NPC87448
0.9021	High Similarity	NPC118080
0.8974	High Similarity	NPC469459
0.8951	High Similarity	NPC275592
0.8951	High Similarity	NPC97667
0.8951	High Similarity	NPC100913
0.8951	High Similarity	NPC90614
0.8951	High Similarity	NPC171207
0.894	High Similarity	NPC469417
0.8919	High Similarity	NPC476173
0.8889	High Similarity	NPC16912
0.8854	High Similarity	NPC469458
0.8854	High Similarity	NPC469396
0.8854	High Similarity	NPC149002
0.8854	High Similarity	NPC88176
0.8844	High Similarity	NPC469513
0.8836	High Similarity	NPC470152
0.8836	High Similarity	NPC475759
0.8836	High Similarity	NPC241951
0.8819	High Similarity	NPC472547
0.8805	High Similarity	NPC469421
0.879	High Similarity	NPC469420
0.8776	High Similarity	NPC472575
0.8776	High Similarity	NPC473088
0.8776	High Similarity	NPC469349
0.8776	High Similarity	NPC158663
0.8776	High Similarity	NPC171525
0.8776	High Similarity	NPC70403
0.8776	High Similarity	NPC29704
0.8776	High Similarity	NPC174982
0.8776	High Similarity	NPC177940
0.8776	High Similarity	NPC471104
0.8776	High Similarity	NPC472572
0.8776	High Similarity	NPC472571
0.8776	High Similarity	NPC184817
0.8776	High Similarity	NPC472568
0.8776	High Similarity	NPC200471
0.8776	High Similarity	NPC476973
0.8776	High Similarity	NPC470157
0.8776	High Similarity	NPC470159
0.8776	High Similarity	NPC96903
0.8767	High Similarity	NPC163087
0.875	High Similarity	NPC477617
0.8742	High Similarity	NPC472657
0.8742	High Similarity	NPC471135
0.8742	High Similarity	NPC472658
0.8716	High Similarity	NPC478263
0.8707	High Similarity	NPC476974
0.8707	High Similarity	NPC38696
0.8707	High Similarity	NPC472569
0.8707	High Similarity	NPC472570
0.8707	High Similarity	NPC475122
0.8707	High Similarity	NPC57628
0.8707	High Similarity	NPC163719
0.8707	High Similarity	NPC11685
0.8707	High Similarity	NPC95265
0.8707	High Similarity	NPC25768
0.8707	High Similarity	NPC70716
0.8707	High Similarity	NPC125106
0.8707	High Similarity	NPC472573
0.8707	High Similarity	NPC95810
0.8707	High Similarity	NPC188865
0.8699	High Similarity	NPC34012
0.8684	High Similarity	NPC469456
0.8681	High Similarity	NPC39549
0.8671	High Similarity	NPC291638
0.8671	High Similarity	NPC195647
0.8671	High Similarity	NPC472577
0.8671	High Similarity	NPC17877
0.8671	High Similarity	NPC66761
0.8649	High Similarity	NPC478264
0.8639	High Similarity	NPC91703
0.8636	High Similarity	NPC476784
0.8634	High Similarity	NPC148185
0.8627	High Similarity	NPC475638
0.8627	High Similarity	NPC290683
0.8627	High Similarity	NPC475548
0.8611	High Similarity	NPC472545
0.8611	High Similarity	NPC472551
0.8601	High Similarity	NPC474608
0.86	High Similarity	NPC270590
0.86	High Similarity	NPC301556
0.86	High Similarity	NPC476975
0.86	High Similarity	NPC471101
0.86	High Similarity	NPC92293
0.86	High Similarity	NPC266265
0.8599	High Similarity	NPC477627
0.8591	High Similarity	NPC240115
0.8591	High Similarity	NPC474935
0.8589	High Similarity	NPC469397
0.8571	High Similarity	NPC322048
0.8571	High Similarity	NPC318447
0.8544	High Similarity	NPC473468
0.8544	High Similarity	NPC477491
0.8544	High Similarity	NPC473557
0.8544	High Similarity	NPC475567
0.8543	High Similarity	NPC473214
0.8543	High Similarity	NPC470245
0.8542	High Similarity	NPC473216
0.8542	High Similarity	NPC473399
0.8537	High Similarity	NPC80360
0.8533	High Similarity	NPC281717
0.8533	High Similarity	NPC217918
0.8528	High Similarity	NPC469438
0.8523	High Similarity	NPC472556
0.8523	High Similarity	NPC92867
0.8523	High Similarity	NPC311825
0.8506	High Similarity	NPC326235
0.8506	High Similarity	NPC323001
0.8503	High Similarity	NPC77493
0.8491	Intermediate Similarity	NPC475198
0.8491	Intermediate Similarity	NPC475531
0.8491	Intermediate Similarity	NPC475175
0.8487	Intermediate Similarity	NPC470153
0.8487	Intermediate Similarity	NPC471103
0.8485	Intermediate Similarity	NPC195114
0.8481	Intermediate Similarity	NPC471493
0.8477	Intermediate Similarity	NPC473215
0.8467	Intermediate Similarity	NPC20255
0.8467	Intermediate Similarity	NPC477737
0.8462	Intermediate Similarity	NPC323356
0.8462	Intermediate Similarity	NPC309991
0.8462	Intermediate Similarity	NPC326328
0.8462	Intermediate Similarity	NPC471138
0.8456	Intermediate Similarity	NPC34943
0.8446	Intermediate Similarity	NPC472546
0.8442	Intermediate Similarity	NPC473632
0.8442	Intermediate Similarity	NPC469730
0.8442	Intermediate Similarity	NPC132599
0.8438	Intermediate Similarity	NPC102465
0.8435	Intermediate Similarity	NPC183270
0.8435	Intermediate Similarity	NPC473613
0.8435	Intermediate Similarity	NPC43241
0.8435	Intermediate Similarity	NPC473758
0.8435	Intermediate Similarity	NPC473112
0.8435	Intermediate Similarity	NPC48017
0.8435	Intermediate Similarity	NPC473085
0.8435	Intermediate Similarity	NPC147880
0.8435	Intermediate Similarity	NPC184747
0.8435	Intermediate Similarity	NPC473109
0.8435	Intermediate Similarity	NPC473081
0.8435	Intermediate Similarity	NPC477904
0.8435	Intermediate Similarity	NPC473060
0.8435	Intermediate Similarity	NPC4341
0.8435	Intermediate Similarity	NPC200592
0.8435	Intermediate Similarity	NPC476094
0.8435	Intermediate Similarity	NPC211137
0.8434	Intermediate Similarity	NPC188217
0.8431	Intermediate Similarity	NPC472548
0.8431	Intermediate Similarity	NPC477905
0.8425	Intermediate Similarity	NPC183122
0.8425	Intermediate Similarity	NPC283375
0.8424	Intermediate Similarity	NPC260300
0.8421	Intermediate Similarity	NPC91730
0.8418	Intermediate Similarity	NPC295408
0.8418	Intermediate Similarity	NPC329960
0.8418	Intermediate Similarity	NPC150893
0.8411	Intermediate Similarity	NPC473760
0.84	Intermediate Similarity	NPC125882
0.8397	Intermediate Similarity	NPC319404
0.8389	Intermediate Similarity	NPC477894
0.8385	Intermediate Similarity	NPC477469
0.8385	Intermediate Similarity	NPC477471
0.8385	Intermediate Similarity	NPC477473
0.8385	Intermediate Similarity	NPC477488
0.8385	Intermediate Similarity	NPC477466
0.8385	Intermediate Similarity	NPC469419
0.8378	Intermediate Similarity	NPC224491
0.8367	Intermediate Similarity	NPC214550
0.8367	Intermediate Similarity	NPC210591
0.8367	Intermediate Similarity	NPC475652
0.8366	Intermediate Similarity	NPC51602
0.8366	Intermediate Similarity	NPC197037
0.8354	Intermediate Similarity	NPC43304
0.8354	Intermediate Similarity	NPC477188
0.8354	Intermediate Similarity	NPC478124
0.8354	Intermediate Similarity	NPC477190
0.8344	Intermediate Similarity	NPC48599
0.8344	Intermediate Similarity	NPC473602
0.8344	Intermediate Similarity	NPC209592

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC303429 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	688
0.2-0.3	1413
0.3-0.4	2761
0.4-0.5	2474
0.5-0.6	1211
0.6-0.7	356
0.7-0.8	38
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8171	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7799	Discontinued
0.7823	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD8407	Phase 2
0.7706	Intermediate Similarity	NPD8368	Discontinued
0.7471	Intermediate Similarity	NPD7228	Approved
0.7468	Intermediate Similarity	NPD7236	Approved
0.7455	Intermediate Similarity	NPD4966	Approved
0.7455	Intermediate Similarity	NPD4967	Phase 2
0.7455	Intermediate Similarity	NPD4965	Approved
0.7434	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD8434	Phase 2
0.7379	Intermediate Similarity	NPD5125	Phase 3
0.7379	Intermediate Similarity	NPD5126	Approved
0.7365	Intermediate Similarity	NPD6234	Discontinued
0.7346	Intermediate Similarity	NPD7239	Suspended
0.733	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8435	Approved
0.7303	Intermediate Similarity	NPD8360	Approved
0.7303	Intermediate Similarity	NPD8361	Approved
0.7299	Intermediate Similarity	NPD7240	Approved
0.7273	Intermediate Similarity	NPD37	Approved
0.7267	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6559	Discontinued
0.7191	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7266	Discontinued
0.7127	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4628	Phase 3
0.7119	Intermediate Similarity	NPD8313	Approved
0.7119	Intermediate Similarity	NPD8312	Approved
0.7083	Intermediate Similarity	NPD2629	Approved
0.7043	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7057	Phase 3
0.7041	Intermediate Similarity	NPD7058	Phase 2
0.7024	Intermediate Similarity	NPD8455	Phase 2
0.7006	Intermediate Similarity	NPD7685	Pre-registration
0.7	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7199	Phase 2
0.6971	Remote Similarity	NPD3818	Discontinued
0.6932	Remote Similarity	NPD5844	Phase 1
0.6918	Remote Similarity	NPD4198	Discontinued
0.6903	Remote Similarity	NPD7008	Discontinued
0.6893	Remote Similarity	NPD7074	Phase 3
0.689	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD7458	Discontinued
0.6882	Remote Similarity	NPD8485	Approved
0.6879	Remote Similarity	NPD8127	Discontinued
0.6875	Remote Similarity	NPD969	Suspended
0.6871	Remote Similarity	NPD6190	Approved
0.6867	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD6534	Approved
0.6865	Remote Similarity	NPD6535	Approved
0.6859	Remote Similarity	NPD3764	Approved
0.6845	Remote Similarity	NPD7699	Phase 2
0.6845	Remote Similarity	NPD7700	Phase 2
0.6836	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD7054	Approved
0.6821	Remote Similarity	NPD8462	Phase 1
0.6813	Remote Similarity	NPD8150	Discontinued
0.681	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6273	Approved
0.6806	Remote Similarity	NPD8320	Phase 1
0.6806	Remote Similarity	NPD8319	Approved
0.68	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD7472	Approved
0.6783	Remote Similarity	NPD2182	Approved
0.6779	Remote Similarity	NPD7741	Discontinued
0.6778	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6797	Phase 2
0.6754	Remote Similarity	NPD7435	Discontinued
0.6746	Remote Similarity	NPD7028	Phase 2
0.6746	Remote Similarity	NPD4380	Phase 2
0.6744	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5951	Approved
0.6726	Remote Similarity	NPD1653	Approved
0.6725	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD7819	Suspended
0.6724	Remote Similarity	NPD5494	Approved
0.6722	Remote Similarity	NPD6765	Approved
0.6722	Remote Similarity	NPD7251	Discontinued
0.6722	Remote Similarity	NPD6764	Approved
0.672	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD6686	Approved
0.6707	Remote Similarity	NPD8166	Discontinued
0.6705	Remote Similarity	NPD7075	Discontinued
0.669	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7808	Phase 3
0.6684	Remote Similarity	NPD6781	Approved
0.6684	Remote Similarity	NPD6780	Approved
0.6684	Remote Similarity	NPD6777	Approved
0.6684	Remote Similarity	NPD6778	Approved
0.6684	Remote Similarity	NPD6782	Approved
0.6684	Remote Similarity	NPD6776	Approved
0.6684	Remote Similarity	NPD6779	Approved
0.6667	Remote Similarity	NPD7680	Approved
0.6667	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7497	Discontinued
0.6667	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6599	Discontinued
0.6647	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2534	Approved
0.6647	Remote Similarity	NPD2532	Approved
0.6647	Remote Similarity	NPD2533	Approved
0.6645	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD5760	Phase 2
0.6628	Remote Similarity	NPD5761	Phase 2
0.6626	Remote Similarity	NPD6002	Phase 3
0.6626	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD6005	Phase 3
0.6626	Remote Similarity	NPD6004	Phase 3
0.6625	Remote Similarity	NPD230	Phase 1
0.6622	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD6823	Phase 2
0.6604	Remote Similarity	NPD7961	Discontinued
0.66	Remote Similarity	NPD8404	Phase 2
0.66	Remote Similarity	NPD7516	Approved
0.6598	Remote Similarity	NPD7999	Approved
0.659	Remote Similarity	NPD5402	Approved
0.6588	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.658	Remote Similarity	NPD7696	Phase 3
0.658	Remote Similarity	NPD7698	Approved
0.658	Remote Similarity	NPD7697	Approved
0.6576	Remote Similarity	NPD6784	Approved
0.6576	Remote Similarity	NPD6785	Approved
0.657	Remote Similarity	NPD6801	Discontinued
0.6558	Remote Similarity	NPD7507	Approved
0.6554	Remote Similarity	NPD6232	Discontinued
0.6548	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD7874	Approved
0.6545	Remote Similarity	NPD6674	Discontinued
0.6543	Remote Similarity	NPD6212	Phase 3
0.6543	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD6213	Phase 3
0.6538	Remote Similarity	NPD7319	Approved
0.6536	Remote Similarity	NPD7473	Discontinued
0.6533	Remote Similarity	NPD7328	Approved
0.6533	Remote Similarity	NPD7327	Approved
0.6532	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD7701	Phase 2
0.6524	Remote Similarity	NPD2346	Discontinued
0.6524	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD7003	Approved
0.6506	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD164	Approved
0.65	Remote Similarity	NPD3751	Discontinued
0.65	Remote Similarity	NPD6663	Approved
0.6497	Remote Similarity	NPD8151	Discontinued
0.6494	Remote Similarity	NPD3817	Phase 2
0.6494	Remote Similarity	NPD6287	Discontinued
0.6484	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.648	Remote Similarity	NPD6166	Phase 2
0.648	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.648	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD1934	Approved
0.6471	Remote Similarity	NPD5403	Approved
0.6471	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD2935	Discontinued
0.6462	Remote Similarity	NPD7871	Phase 2
0.6462	Remote Similarity	NPD7870	Phase 2
0.6461	Remote Similarity	NPD3787	Discontinued
0.645	Remote Similarity	NPD5401	Approved
0.6447	Remote Similarity	NPD9545	Approved
0.6446	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6010	Discontinued
0.6442	Remote Similarity	NPD7097	Phase 1
0.6437	Remote Similarity	NPD1465	Phase 2
0.6432	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD7801	Approved
0.6432	Remote Similarity	NPD7783	Phase 2
0.6424	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.642	Remote Similarity	NPD6355	Discontinued
0.6418	Remote Similarity	NPD7930	Approved
0.6416	Remote Similarity	NPD7411	Suspended
0.6407	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD2575	Approved
0.6407	Remote Similarity	NPD4110	Phase 3
0.6407	Remote Similarity	NPD3750	Approved
0.6405	Remote Similarity	NPD8516	Approved
0.6405	Remote Similarity	NPD7503	Approved
0.6405	Remote Similarity	NPD8378	Approved
0.6405	Remote Similarity	NPD8379	Approved
0.6405	Remote Similarity	NPD8513	Phase 3
0.6405	Remote Similarity	NPD8515	Approved
0.6405	Remote Similarity	NPD8296	Approved
0.6405	Remote Similarity	NPD8517	Approved
0.6405	Remote Similarity	NPD8380	Approved
0.6405	Remote Similarity	NPD8335	Approved
0.6405	Remote Similarity	NPD8033	Approved
0.6395	Remote Similarity	NPD3226	Approved
0.6395	Remote Similarity	NPD2067	Discontinued
0.6391	Remote Similarity	NPD6799	Approved
0.6386	Remote Similarity	NPD970	Clinical (unspecified phase)

Structure

CID303429 OpenBabel06191716112D 34 39 0 0 1 0 0 0 0 0999 V2000 0.7901 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 0.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2342 -1.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7823 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7823 -1.0290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8911 -1.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3846 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2764 -2.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4552 -0.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2682 -1.5987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2865 -2.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5271 -0.6328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7823 2.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -2.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 1.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -3.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.4636 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 -0.8911 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -1.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -3.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 12 8 1 6 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 21 1 1 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 15 26 1 6 0 0 0 16 18 1 0 0 0 0 16 27 1 1 0 0 0 17 28 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 6 0 0 0 19 21 1 1 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 1 0 0 0 20 33 1 0 0 0 0 21 23 1 6 0 0 0 22 29 1 6 0 0 0 22 34 1 0 0 0 0 23 32 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882877
ChEMBL	CHEMBL1078549
ZINC

Physicochemical Properties

Molecular Weight:	480.16
ALogP:	-3.3912
MLogP:	2.78
XLogP:	1.22
# Rotatable Bonds:	13
Polar Surface Area:	164.37
# H-Bond Aceptor:	11
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	34

Download Data

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