NPASS Natural Product

Natural Product: NPC313063

Natural Product ID:	NPC313063
Common Name:	9-(1,3-Benzodioxol-5-Yl)-4-[(2S,3R,4R)-3-[(2R,3S,4R,5R)-4-[(2S,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxy-3,5-Dihydroxyoxan-2-Yl]Oxy-4-Hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxymethyl]Oxolan-2-Yl]Oxy-6,7-Dimethoxy-3H-Benzo[F][2]Benzofuran-1-One
IUPAC Name:	9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2R,3S,4R,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Synonyms:
Molecular Formula:	C41H48O23
Standard InCHIKey:	WXAISWUHCSJJHM-NJTVZCEGSA-N
Standard InCHI:	InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36-39,42-48,50-51H,8-15H2,1-2H3/t20-,21-,28+,29-,30+,32-,33+,34+,36+,37-,38+,39+,40-,41-/m1/s1
Canonical SMILES:	COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1
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
NPO16045	Justicia procumbens	Species	Acanthaceae	Eukaryota				PMID[11908984]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	-26	%	23891163

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 NPC313063 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	333
0.1-0.2	1240
0.2-0.3	2363
0.3-0.4	5239
0.4-0.5	6825
0.5-0.6	4383
0.6-0.7	5476
0.7-0.8	4591
0.8-0.85	386
0.85-0.9	31
0.9-0.95	16
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC286301
0.9882	High Similarity	NPC114120
0.9882	High Similarity	NPC167045
0.9706	High Similarity	NPC161609
0.9706	High Similarity	NPC275690
0.9647	High Similarity	NPC35266
0.9471	High Similarity	NPC184624
0.9412	High Similarity	NPC20114
0.9412	High Similarity	NPC292712
0.9412	High Similarity	NPC114550
0.9412	High Similarity	NPC473697
0.9412	High Similarity	NPC474075
0.9412	High Similarity	NPC129930
0.9412	High Similarity	NPC471922
0.9412	High Similarity	NPC312006
0.9412	High Similarity	NPC471921
0.9412	High Similarity	NPC471920
0.9235	High Similarity	NPC473531
0.9235	High Similarity	NPC475453
0.9176	High Similarity	NPC471923
0.908	High Similarity	NPC193377
0.9017	High Similarity	NPC52598
0.8779	High Similarity	NPC22130
0.8779	High Similarity	NPC116838
0.8779	High Similarity	NPC198796
0.8765	High Similarity	NPC19600
0.8736	High Similarity	NPC306475
0.8706	High Similarity	NPC115123
0.8706	High Similarity	NPC239113
0.8701	High Similarity	NPC316539
0.8678	High Similarity	NPC222531
0.8667	High Similarity	NPC208797
0.8667	High Similarity	NPC53680
0.8649	High Similarity	NPC476358
0.8636	High Similarity	NPC117911
0.8629	High Similarity	NPC174734
0.8629	High Similarity	NPC474042
0.8619	High Similarity	NPC476203
0.8613	High Similarity	NPC15212
0.8603	High Similarity	NPC67629
0.8603	High Similarity	NPC79736
0.8588	High Similarity	NPC179240
0.8556	High Similarity	NPC267549
0.8555	High Similarity	NPC78944
0.8541	High Similarity	NPC264302
0.8539	High Similarity	NPC38438
0.8525	High Similarity	NPC241847
0.8514	High Similarity	NPC17432
0.8506	High Similarity	NPC100465
0.8506	High Similarity	NPC152424
0.8506	High Similarity	NPC115624
0.85	High Similarity	NPC297574
0.85	High Similarity	NPC196771
0.8497	Intermediate Similarity	NPC474043
0.848	Intermediate Similarity	NPC54179
0.8475	Intermediate Similarity	NPC185498
0.8475	Intermediate Similarity	NPC79322
0.8453	Intermediate Similarity	NPC47191
0.8448	Intermediate Similarity	NPC96593
0.8439	Intermediate Similarity	NPC143328
0.8432	Intermediate Similarity	NPC205721
0.8424	Intermediate Similarity	NPC87583
0.8418	Intermediate Similarity	NPC83049
0.8418	Intermediate Similarity	NPC320471
0.8418	Intermediate Similarity	NPC118162
0.8415	Intermediate Similarity	NPC123259
0.8415	Intermediate Similarity	NPC129533
0.8409	Intermediate Similarity	NPC25889
0.8407	Intermediate Similarity	NPC80956
0.8404	Intermediate Similarity	NPC314687
0.84	Intermediate Similarity	NPC288149
0.8398	Intermediate Similarity	NPC472723
0.8398	Intermediate Similarity	NPC92403
0.8398	Intermediate Similarity	NPC66820
0.8398	Intermediate Similarity	NPC469397
0.8398	Intermediate Similarity	NPC76112
0.8398	Intermediate Similarity	NPC170018
0.8389	Intermediate Similarity	NPC199357
0.8382	Intermediate Similarity	NPC473900
0.838	Intermediate Similarity	NPC135370
0.838	Intermediate Similarity	NPC313304
0.8378	Intermediate Similarity	NPC105591
0.8371	Intermediate Similarity	NPC298847
0.8363	Intermediate Similarity	NPC474442
0.8361	Intermediate Similarity	NPC469371
0.8361	Intermediate Similarity	NPC470448
0.8361	Intermediate Similarity	NPC188217
0.8361	Intermediate Similarity	NPC470452
0.8361	Intermediate Similarity	NPC477860
0.8361	Intermediate Similarity	NPC470453
0.8361	Intermediate Similarity	NPC164047
0.8361	Intermediate Similarity	NPC475161
0.8353	Intermediate Similarity	NPC475722
0.8352	Intermediate Similarity	NPC246024
0.8352	Intermediate Similarity	NPC22324
0.8352	Intermediate Similarity	NPC241196
0.8343	Intermediate Similarity	NPC475244
0.8343	Intermediate Similarity	NPC146803
0.8343	Intermediate Similarity	NPC63105
0.8333	Intermediate Similarity	NPC269046
0.8324	Intermediate Similarity	NPC197708
0.8324	Intermediate Similarity	NPC473686
0.8324	Intermediate Similarity	NPC234730
0.8324	Intermediate Similarity	NPC221140
0.8324	Intermediate Similarity	NPC473202
0.8324	Intermediate Similarity	NPC186316
0.8324	Intermediate Similarity	NPC658
0.8324	Intermediate Similarity	NPC475220
0.8324	Intermediate Similarity	NPC475352
0.8324	Intermediate Similarity	NPC229817
0.8315	Intermediate Similarity	NPC199172
0.8315	Intermediate Similarity	NPC473883
0.8315	Intermediate Similarity	NPC35924
0.8306	Intermediate Similarity	NPC84494
0.8306	Intermediate Similarity	NPC245059
0.8305	Intermediate Similarity	NPC14294
0.8305	Intermediate Similarity	NPC121290
0.8305	Intermediate Similarity	NPC116759
0.8297	Intermediate Similarity	NPC324220
0.8297	Intermediate Similarity	NPC312630
0.8297	Intermediate Similarity	NPC289876
0.8289	Intermediate Similarity	NPC31208
0.8289	Intermediate Similarity	NPC469652
0.8289	Intermediate Similarity	NPC472720
0.8289	Intermediate Similarity	NPC93065
0.8289	Intermediate Similarity	NPC472724
0.8289	Intermediate Similarity	NPC472721
0.8289	Intermediate Similarity	NPC314672
0.8289	Intermediate Similarity	NPC160543
0.8287	Intermediate Similarity	NPC219600
0.8287	Intermediate Similarity	NPC475197
0.8287	Intermediate Similarity	NPC473467
0.8287	Intermediate Similarity	NPC473550
0.8287	Intermediate Similarity	NPC263119
0.8287	Intermediate Similarity	NPC34436
0.8287	Intermediate Similarity	NPC166674
0.8287	Intermediate Similarity	NPC46640
0.8287	Intermediate Similarity	NPC203751
0.8286	Intermediate Similarity	NPC478269
0.8286	Intermediate Similarity	NPC173726
0.8286	Intermediate Similarity	NPC241600
0.828	Intermediate Similarity	NPC237202
0.828	Intermediate Similarity	NPC65489
0.8276	Intermediate Similarity	NPC109765
0.8272	Intermediate Similarity	NPC174140
0.827	Intermediate Similarity	NPC231254
0.8261	Intermediate Similarity	NPC197357
0.8261	Intermediate Similarity	NPC85316
0.8261	Intermediate Similarity	NPC8940
0.8258	Intermediate Similarity	NPC99216
0.8258	Intermediate Similarity	NPC178281
0.8246	Intermediate Similarity	NPC229882
0.8246	Intermediate Similarity	NPC158635
0.8245	Intermediate Similarity	NPC48474
0.8242	Intermediate Similarity	NPC473630
0.8242	Intermediate Similarity	NPC186800
0.8242	Intermediate Similarity	NPC469354
0.8242	Intermediate Similarity	NPC470667
0.8239	Intermediate Similarity	NPC119910
0.8235	Intermediate Similarity	NPC473618
0.8235	Intermediate Similarity	NPC7839
0.8235	Intermediate Similarity	NPC158214
0.8235	Intermediate Similarity	NPC290289
0.8235	Intermediate Similarity	NPC181464
0.8235	Intermediate Similarity	NPC223534
0.8235	Intermediate Similarity	NPC240200
0.8235	Intermediate Similarity	NPC142291
0.8235	Intermediate Similarity	NPC173872
0.8235	Intermediate Similarity	NPC119094
0.8232	Intermediate Similarity	NPC5786
0.8232	Intermediate Similarity	NPC102851
0.8229	Intermediate Similarity	NPC202495
0.8229	Intermediate Similarity	NPC19947
0.8229	Intermediate Similarity	NPC207584
0.8226	Intermediate Similarity	NPC261623
0.8226	Intermediate Similarity	NPC111490
0.8222	Intermediate Similarity	NPC88557
0.8216	Intermediate Similarity	NPC473205
0.8216	Intermediate Similarity	NPC473776
0.8216	Intermediate Similarity	NPC473717
0.8216	Intermediate Similarity	NPC475662
0.8216	Intermediate Similarity	NPC473631
0.8216	Intermediate Similarity	NPC293227
0.8211	Intermediate Similarity	NPC282474
0.8211	Intermediate Similarity	NPC470195
0.8211	Intermediate Similarity	NPC470197
0.8211	Intermediate Similarity	NPC470193
0.8211	Intermediate Similarity	NPC470200
0.8211	Intermediate Similarity	NPC316274
0.8211	Intermediate Similarity	NPC470194
0.8211	Intermediate Similarity	NPC470198
0.8211	Intermediate Similarity	NPC470196
0.8207	Intermediate Similarity	NPC472726
0.8207	Intermediate Similarity	NPC472725
0.8207	Intermediate Similarity	NPC299149
0.8207	Intermediate Similarity	NPC114257
0.8207	Intermediate Similarity	NPC277710
0.8207	Intermediate Similarity	NPC212290
0.8207	Intermediate Similarity	NPC58538
0.8207	Intermediate Similarity	NPC153578

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC313063 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	882
0.2-0.3	1646
0.3-0.4	2683
0.4-0.5	2067
0.5-0.6	1024
0.6-0.7	416
0.7-0.8	103
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8475	Intermediate Similarity	NPD7228	Approved
0.8398	Intermediate Similarity	NPD8313	Approved
0.8398	Intermediate Similarity	NPD8312	Approved
0.8389	Intermediate Similarity	NPD7240	Approved
0.8372	Intermediate Similarity	NPD8455	Phase 2
0.8222	Intermediate Similarity	NPD5844	Phase 1
0.8171	Intermediate Similarity	NPD4966	Approved
0.8171	Intermediate Similarity	NPD4965	Approved
0.8171	Intermediate Similarity	NPD4967	Phase 2
0.8079	Intermediate Similarity	NPD6234	Discontinued
0.8075	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD37	Approved
0.7989	Intermediate Similarity	NPD7199	Phase 2
0.7989	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD6559	Discontinued
0.7978	Intermediate Similarity	NPD7074	Phase 3
0.7978	Intermediate Similarity	NPD7472	Approved
0.7949	Intermediate Similarity	NPD7680	Approved
0.7946	Intermediate Similarity	NPD7808	Phase 3
0.7923	Intermediate Similarity	NPD7054	Approved
0.7914	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.785	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.785	Intermediate Similarity	NPD7783	Phase 2
0.7845	Intermediate Similarity	NPD6232	Discontinued
0.7814	Intermediate Similarity	NPD7473	Discontinued
0.7802	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7796	Intermediate Similarity	NPD7251	Discontinued
0.7772	Intermediate Similarity	NPD3818	Discontinued
0.7765	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD8151	Discontinued
0.7742	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6797	Phase 2
0.773	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD6674	Discontinued
0.7701	Intermediate Similarity	NPD7685	Pre-registration
0.7663	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7663	Intermediate Similarity	NPD6166	Phase 2
0.7663	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7653	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7596	Intermediate Similarity	NPD6959	Discontinued
0.7556	Intermediate Similarity	NPD7819	Suspended
0.7556	Intermediate Similarity	NPD1465	Phase 2
0.7541	Intermediate Similarity	NPD5494	Approved
0.7514	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7435	Discontinued
0.75	Intermediate Similarity	NPD8127	Discontinued
0.7432	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD7698	Approved
0.7413	Intermediate Similarity	NPD7696	Phase 3
0.7413	Intermediate Similarity	NPD7697	Approved
0.7401	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7871	Phase 2
0.7376	Intermediate Similarity	NPD7870	Phase 2
0.7366	Intermediate Similarity	NPD3787	Discontinued
0.7366	Intermediate Similarity	NPD7874	Approved
0.7366	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD6823	Phase 2
0.7363	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD7701	Phase 2
0.735	Intermediate Similarity	NPD6779	Approved
0.735	Intermediate Similarity	NPD6780	Approved
0.735	Intermediate Similarity	NPD6781	Approved
0.735	Intermediate Similarity	NPD6777	Approved
0.735	Intermediate Similarity	NPD6778	Approved
0.735	Intermediate Similarity	NPD6782	Approved
0.735	Intermediate Similarity	NPD6776	Approved
0.734	Intermediate Similarity	NPD7999	Approved
0.7333	Intermediate Similarity	NPD7458	Discontinued
0.7322	Intermediate Similarity	NPD3817	Phase 2
0.732	Intermediate Similarity	NPD8150	Discontinued
0.7308	Intermediate Similarity	NPD1934	Approved
0.7302	Intermediate Similarity	NPD3751	Discontinued
0.7299	Intermediate Similarity	NPD7266	Discontinued
0.7291	Intermediate Similarity	NPD8319	Approved
0.7291	Intermediate Similarity	NPD8320	Phase 1
0.7283	Intermediate Similarity	NPD7768	Phase 2
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.7268	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD7699	Phase 2
0.725	Intermediate Similarity	NPD7700	Phase 2
0.7243	Intermediate Similarity	NPD7075	Discontinued
0.7238	Intermediate Similarity	NPD3226	Approved
0.7231	Intermediate Similarity	NPD8434	Phase 2
0.7228	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD2346	Discontinued
0.7196	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD1653	Approved
0.7181	Intermediate Similarity	NPD7229	Phase 3
0.7175	Intermediate Similarity	NPD7003	Approved
0.7167	Intermediate Similarity	NPD6273	Approved
0.7163	Intermediate Similarity	NPD7801	Approved
0.7158	Intermediate Similarity	NPD7411	Suspended
0.7151	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD7930	Approved
0.7126	Intermediate Similarity	NPD7097	Phase 1
0.7119	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD2532	Approved
0.7111	Intermediate Similarity	NPD2534	Approved
0.7111	Intermediate Similarity	NPD2533	Approved
0.7104	Intermediate Similarity	NPD4380	Phase 2
0.7103	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD6535	Approved
0.71	Intermediate Similarity	NPD6534	Approved
0.7097	Intermediate Similarity	NPD3882	Suspended
0.7081	Intermediate Similarity	NPD2801	Approved
0.7079	Intermediate Similarity	NPD4420	Approved
0.7043	Intermediate Similarity	NPD5402	Approved
0.7027	Intermediate Similarity	NPD6801	Discontinued
0.7017	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7028	Phase 2
0.7011	Intermediate Similarity	NPD1933	Approved
0.6983	Remote Similarity	NPD3750	Approved
0.6959	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD2438	Suspended
0.6943	Remote Similarity	NPD7177	Discontinued
0.6942	Remote Similarity	NPD5005	Approved
0.6942	Remote Similarity	NPD5006	Approved
0.6936	Remote Similarity	NPD3764	Approved
0.6936	Remote Similarity	NPD6798	Discontinued
0.6931	Remote Similarity	NPD919	Approved
0.6927	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD6599	Discontinued
0.6914	Remote Similarity	NPD6355	Discontinued
0.691	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD3748	Approved
0.6889	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD7038	Approved
0.6888	Remote Similarity	NPD7039	Approved
0.6881	Remote Similarity	NPD6213	Phase 3
0.6881	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD6212	Phase 3
0.6878	Remote Similarity	NPD8285	Discontinued
0.6875	Remote Similarity	NPD3926	Phase 2
0.6856	Remote Similarity	NPD7799	Discontinued
0.6854	Remote Similarity	NPD5408	Approved
0.6854	Remote Similarity	NPD5406	Approved
0.6854	Remote Similarity	NPD2935	Discontinued
0.6854	Remote Similarity	NPD5404	Approved
0.6854	Remote Similarity	NPD5405	Approved
0.6851	Remote Similarity	NPD6190	Approved
0.6848	Remote Similarity	NPD5403	Approved
0.6831	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD5401	Approved
0.6818	Remote Similarity	NPD447	Suspended
0.6816	Remote Similarity	NPD5762	Approved
0.6816	Remote Similarity	NPD5763	Approved
0.681	Remote Similarity	NPD7583	Approved
0.68	Remote Similarity	NPD6233	Phase 2
0.6798	Remote Similarity	NPD2799	Discontinued
0.6796	Remote Similarity	NPD4110	Phase 3
0.6796	Remote Similarity	NPD8166	Discontinued
0.6796	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6787	Remote Similarity	NPD8059	Phase 3
0.6787	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD1283	Approved
0.6782	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD2424	Discontinued
0.6777	Remote Similarity	NPD7585	Approved
0.6776	Remote Similarity	NPD6799	Approved
0.6776	Remote Similarity	NPD1511	Approved
0.6771	Remote Similarity	NPD1247	Approved
0.6769	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2979	Phase 3
0.6761	Remote Similarity	NPD1613	Approved
0.6761	Remote Similarity	NPD4060	Phase 1
0.6749	Remote Similarity	NPD7296	Approved
0.6743	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD7985	Registered
0.6743	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD5710	Approved
0.6736	Remote Similarity	NPD5711	Approved
0.6722	Remote Similarity	NPD6005	Phase 3
0.6722	Remote Similarity	NPD6002	Phase 3
0.6722	Remote Similarity	NPD6004	Phase 3
0.6722	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD5058	Phase 3
0.672	Remote Similarity	NPD5760	Phase 2
0.672	Remote Similarity	NPD5761	Phase 2
0.6706	Remote Similarity	NPD3705	Approved
0.6704	Remote Similarity	NPD4308	Phase 3
0.6703	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD1512	Approved
0.6702	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7095	Approved
0.6686	Remote Similarity	NPD4625	Phase 3
0.6685	Remote Similarity	NPD7390	Discontinued
0.6683	Remote Similarity	NPD7549	Discontinued
0.6667	Remote Similarity	NPD920	Approved
0.6651	Remote Similarity	NPD7584	Approved
0.665	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD2313	Discontinued
0.6648	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.663	Remote Similarity	NPD1550	Clinical (unspecified phase)

Structure

NPC313063 OpenBabel07101718312D 64 72 0 0 1 0 0 0 0 0999 V2000 -2.7026 3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -3.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -8.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7055 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 2.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2125 -4.3868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 1.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4817 -4.0267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -4.6958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6922 -7.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3118 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 0.1554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2738 -3.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7967 -6.3431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6057 -7.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9658 -9.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 3.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -5.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -4.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -7.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -8.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -6.1352 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 -7.1178 1.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1178 0.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -5.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 5 25 1 0 0 0 0 6 17 2 0 0 0 0 6 23 1 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 19 1 0 0 0 0 8 54 1 0 0 0 0 9 20 1 0 0 0 0 9 55 1 0 0 0 0 10 21 1 0 0 0 0 10 56 1 0 0 0 0 11 40 1 0 0 0 0 11 42 1 0 0 0 0 12 40 1 0 0 0 0 12 58 1 0 0 0 0 13 41 1 0 0 0 0 13 57 1 0 0 0 0 14 41 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 19 31 2 0 0 0 0 20 28 1 0 0 0 0 20 43 1 6 0 0 0 21 32 1 0 0 0 0 21 44 1 6 0 0 0 22 25 2 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 1 0 0 0 29 36 1 0 0 0 0 29 46 1 6 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 30 47 1 1 0 0 0 31 62 1 0 0 0 0 32 63 1 6 0 0 0 33 38 1 0 0 0 0 33 40 1 6 0 0 0 33 48 1 0 0 0 0 34 39 1 0 0 0 0 34 41 1 1 0 0 0 34 64 1 0 0 0 0 35 49 2 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 36 57 1 1 0 0 0 37 56 1 0 0 0 0 37 64 1 6 0 0 0 38 58 1 0 0 0 0 38 63 1 1 0 0 0 39 59 1 0 0 0 0 39 62 1 6 0 0 0 40 50 1 6 0 0 0 41 51 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559772
ChEMBL	CHEMBL499379
ZINC

Physicochemical Properties

Molecular Weight:	908.26
ALogP:	-6.2359
MLogP:	3.44
XLogP:	-3.245
# Rotatable Bonds:	24
Polar Surface Area:	319.13
# H-Bond Aceptor:	18
# H-Bond Donor:	9
# Rings:	9
# Heavy Atoms:	64

Download Data

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